2BHW
PEA LIGHT-HARVESTING COMPLEX II AT 2.5 ANGSTROM RESOLUTION
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 5.5 | 14 % PEG 350 MMME 50 MM MES PH 5.5 10 % GLYCEROL, 20 MM NACL |
Crystal Properties | |
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Matthews coefficient | Solvent content |
4.1 | 69 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 211.4 | α = 90 |
b = 128 | β = 101.8 |
c = 62 | γ = 90 |
Symmetry | |
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Space Group | C 1 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 | ADSC CCD | 2003-08-02 | 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 | 2.5 | 50 | 85.6 | 0.08 | 8.99 | 2.8 | 47867 | -3 | 103.8 |
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 | 2.5 | 2.6 | 70.7 | 0.33 | 2.7 | 2.2 |
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 (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | EM MAP | 2.5 | 50 | 47867 | 990 | 0.2201 | 0.2196 | 0.2196 | 0.2412 | 0.2201 |
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] | |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
t_dihedral_angle_d | 17.26 |
t_angle_deg | 1.727 |
t_it | 1.666 |
t_nbd | 0.092 |
t_trig_c_planes | 0.018 |
t_bond_d | 0.011 |
t_gen_planes | 0.011 |
t_incorr_chiral_ct | |
t_pseud_angle | |
t_omega_torsion |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 5049 |
Nucleic Acid Atoms | |
Solvent Atoms | 21 |
Heterogen Atoms | 3303 |
Software
Software | |
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Software Name | Purpose |
TNT | refinement |
XDS | data reduction |
XSCALE | data scaling |
MOLREP | phasing |