5O64
From macrocrystals to microcrystals: a strategy for membrane protein serial crystallography
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
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Type | Source | Accession Code | Details |
experimental model | PDB | 5NJ4 |
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1 ml 2.4 M ammonium sulphate reservoir 20 ul sitting drop final concentrations: 5 mg/ml purified reaction center, 1.8 M ammonium sulphate, 10 mM sodium phosphate pH 6.8, 3 % heptane-1,2,3-triol Growth over 3 days at 291 K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
5.52 | 77.7 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 226.6 | α = 90 |
b = 226.6 | β = 90 |
c = 113.8 | γ = 90 |
Symmetry | |
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Space Group | P 43 21 2 |
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 | 291 | PIXEL | CS-PAD CXI-1 | 2014-05-23 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | FREE ELECTRON LASER | SLAC LCLS BEAMLINE CXI | 1.66 | SLAC LCLS | CXI |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | CC (Half) | 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 | 3.3 | 48.3 | 100 | 0.994 | 11.1 | 1310 | 42765 | 109 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | CC (Half) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 3.3 | 3.41 | 100 | 0.264 | 1.06 | 794 |
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 | 5NJ4 | 3.3 | 46.39 | 42765 | 2294 | 99.94 | 0.15633 | 0.15419 | 0.19582 | RANDOM | 108.894 |
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] | |
0.02 | 0.02 | -0.03 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 35.627 |
r_dihedral_angle_3_deg | 17.462 |
r_dihedral_angle_4_deg | 16.601 |
r_long_range_B_refined | 11.855 |
r_long_range_B_other | 11.852 |
r_scangle_other | 9.65 |
r_mcangle_it | 8.87 |
r_mcangle_other | 8.87 |
r_dihedral_angle_1_deg | 6.946 |
r_scbond_it | 6.457 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 9291 |
Nucleic Acid Atoms | |
Solvent Atoms | 30 |
Heterogen Atoms | 836 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
CrystFEL | data reduction |
CrystFEL | data scaling |
PHASER | phasing |