2X5V
80 microsecond laue diffraction snapshot from crystals of a photosynthetic reaction centre 3 millisecond following photoactivation.
X-RAY DIFFRACTION
Crystallization
| Crystalization Experiments | ||||
|---|---|---|---|---|
| ID | Method | pH | Temperature | Details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | MONOOLEIN WAS MIXED WITH 0.1M HEPES PH 8.1, 0.1% LDAO IN 60:40 (W/W) RATIO. THEN THE CUBIC PHASE WAS MIXED WITH 16% JEFFAMINE M600, 1M HEPES PH 8.1, 0.7M AMMONIUM SULFATE, 2.5% 1,2,3-HEPTANETRIOL IN 1 TO 4 RATIO AND EQUILIBRATED UNTIL PHASE SEPARATION OCCURED. THE UPPER LIPIDIC-SPONGE PHASE WAS HARVESTED AND 1UL WAS USED AS A PRECIPITANT SOLUTION TOGETHER WITH 1UL OF 25 MG/ML PROTEIN SOLUTION IN A HANGING-DROP, VAPOUR-DIFFUSION EXPERIMENT. | |
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 3.96 | 68.69 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 85.693 | α = 90 |
| b = 143.47 | β = 90 |
| c = 177.998 | γ = 90 |
| Symmetry | |
|---|---|
| Space Group | P 21 21 2 |
Diffraction
| Diffraction Experiment | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
| 1 | 1 | x-ray | 293 | CCD | MARRESEARCH | 2007-09-12 | L | LAUE | ||||||
| Radiation Source | |||||
|---|---|---|---|---|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
| 1 | SYNCHROTRON | ESRF BEAMLINE ID09 | 0.8-1.1 | ESRF | ID09 |
Data Collection
| Overall | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 | 3 | 46.2 | 90.6 | 0.18 | 10.4 | 7.7 | 40530 | 2 | 43.16 | ||||||||||
| Highest Resolution Shell | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||||
| 1 | 3 | 3.14 | 74.2 | 6.9 | 7.7 | ||||||||||||||
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 2WJN | 3 | 46.18 | 38478 | 2049 | 90.6 | 0.27866 | 0.27653 | 0.3194 | RANDOM | 27.619 | ||||||
| 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] | |
| 0.03 | 0.09 | -0.12 | ||||
| RMS Deviations | |
|---|---|
| Key | Refinement Restraint Deviation |
| r_dihedral_angle_2_deg | 30.537 |
| r_dihedral_angle_3_deg | 13.912 |
| r_dihedral_angle_4_deg | 12.987 |
| r_dihedral_angle_1_deg | 5.592 |
| r_angle_refined_deg | 1.786 |
| r_scangle_it | 0.935 |
| r_angle_other_deg | 0.859 |
| r_scbond_it | 0.561 |
| r_mcangle_it | 0.467 |
| r_mcbond_it | 0.251 |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 9234 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 2 |
| Heterogen Atoms | 610 |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| REFMAC | refinement |
| Precognition | data reduction |
| Epinorm | data scaling |
| PHASER | phasing |
