8AJ6
cyanide-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 90.180, 72.480, 103.710 |
Unit cell angles | 90.00, 98.01, 90.00 |
Refinement procedure
Resolution | 47.620 - 1.500 |
R-factor | 0.1764 |
Rwork | 0.175 |
R-free | 0.19880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4xdc |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.620 | 47.620 | 1.540 |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.116 | 0.058 | 1.805 |
Rmeas | 0.127 | 0.063 | 1.966 |
Total number of observations | 1340607 | ||
Number of reflections | 211269 | 2453 | 15576 |
<I/σ(I)> | 7.76 | 22.53 | 1.06 |
Completeness [%] | 99.9 | 98.6 | 99.9 |
Redundancy | 6.345 | 5.976 | 6.367 |
CC(1/2) | 0.997 | 0.997 | 0.599 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1M Mes-NaOH pH6.0, 21% PEG; 19% Glycerol; 0.4M MgCl2; |