2C82
X-Ray Structure Of 1-Deoxy-D-xylulose 5-phosphate Reductoisomerase, DXR, Rv2870c, From Mycobacterium tuberculosis
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
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Type | Source | Accession Code | Details |
experimental model | PDB | 1Q0Q | PDB ENTRY 1Q0Q |
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | THE SITTING DROPS CONTAINED 1 ML PROTEIN, 5.35 MG/ML, WITH A FINAL CONCENTRATION OF 0.64 MM OF FOSMIDOMYCIN, DISSOLVED IN 10 MM TRIS PH 8.0, AND 1 ML CRYSTALLIZATION BUFFER (40% ETHYLENE GLYCOL, 2 MM MGSO4, 20 MM DTT, 0.2 MM EDTA, AND 100 MM ACETATE PH 5.0). THE RESERVOIR SOLUTION CONSISTED OF A MIXTURE BETWEEN THE CRYSTALLIZATION BUFFER, AND THE BUFFER USED IN THE FINAL STEPS OF THE PROTEIN PURIFICATION (75 MM NACL, 10 MM TRIS-HCL PH 7.5, 20% ETHYLENE GLYCOL, 1 MM MGSO4, 10 MM DTT, 0.1 MM EDTA, AND 50 MM ACETATE PH 5.0). BEFORE THE CRYSTALS WERE FLASH-COOLED IN LIQUID NITROGEN THEY WERE TRANSFERRED TO A DROP WITH THE RESERVOIR SOLUTION COMPLEMENTED WITH AN ADDITIONAL 10% ETHYLENE GLYCOL, AND 1 MM FOSMIDOMYCIN. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.3 | 46 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 56.931 | α = 90 |
b = 56.931 | β = 90 |
c = 238.997 | γ = 90 |
Symmetry | |
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Space Group | P 41 |
Diffraction
Diffraction Experiment | ||||||||||||||
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ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 110 | CCD | MARRESEARCH | 2005-07-17 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ESRF BEAMLINE ID14-1 | ESRF | ID14-1 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot | ||||||||
1 | 1.9 | 40 | 99.7 | 0.08 | 6.2 | 3.4 | 56321 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 1.9 | 1.95 | 99.8 | 0.39 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | PDB ENTRY 1Q0Q | 1.9 | 40 | 56321 | 2962 | 99.7 | 0.216 | 0.215 | 0.247 | RANDOM | 35.13 |
Temperature Factor Modeling | ||||||
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Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
0.93 | 0.93 | -1.87 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 35.689 |
r_dihedral_angle_4_deg | 19.42 |
r_dihedral_angle_3_deg | 12.982 |
r_dihedral_angle_1_deg | 4.949 |
r_scangle_it | 3.004 |
r_scbond_it | 1.838 |
r_mcangle_it | 1.3 |
r_angle_refined_deg | 1.148 |
r_mcbond_it | 0.794 |
r_nbtor_refined | 0.296 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 5562 |
Nucleic Acid Atoms | |
Solvent Atoms | 334 |
Heterogen Atoms | 10 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
PHASER | phasing |