3I4D
Photosynthetic reaction center from rhodobacter sphaeroides 2.4.1
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 292 | 1M Potassium Phosphate, 90mM Sodium Chloride, 3% w/v Heptanetriol, 2% w/v Hexanetriol, 3% w/v Dioxane, 0.05% w/v LDAO, 10mM TRIS-HCl pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 292.0K |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 138.8 | α = 90 |
b = 138.8 | β = 90 |
c = 184.569 | γ = 120 |
Symmetry | |
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Space Group | P 31 2 1 |
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 | 100 | CCD | MAR CCD 165 mm | Mirrors | 2006-05-13 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | PHOTON FACTORY BEAMLINE AR-NW14A | 0.954 | Photon Factory | AR-NW14A |
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 | 2.01 | 30.254 | 95.6 | 0.058 | 21.3 | 7.3 | 130897 | 130897 | 33.61 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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) | |||||||||||
2.01 | 2.08 | 67.1 | 0.502 | 1.7 | 2.9 | 9061 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | 2.01 | 30.25 | 117829 | 117829 | 6134 | 90.93 | 0.18253 | 0.18124 | 0.18124 | 0.20658 | RANDOM | 42.99 |
Temperature Factor Modeling | ||||||
---|---|---|---|---|---|---|
Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
0.35 | 0.18 | 0.35 | -0.53 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 31.91 |
r_dihedral_angle_4_deg | 18.895 |
r_dihedral_angle_3_deg | 13.383 |
r_dihedral_angle_1_deg | 5.479 |
r_scangle_it | 3.531 |
r_scbond_it | 2.58 |
r_angle_refined_deg | 1.922 |
r_mcangle_it | 1.626 |
r_angle_other_deg | 1.037 |
r_mcbond_it | 0.976 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 6464 |
Nucleic Acid Atoms | |
Solvent Atoms | 553 |
Heterogen Atoms | 1228 |
Software
Software | |
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Software Name | Purpose |
AMoRE | phasing |
REFMAC | refinement |
HKL-2000 | data reduction |
HKL-2000 | data scaling |