3UQY
H2-reduced structure of E. coli hydrogenase-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-05 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00407 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 93.710, 97.400, 183.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.470 |
R-factor | 0.1243 |
Rwork | 0.122 |
R-free | 0.16000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | structure of as-isolated hydrogenase-1 refined at 1.67 Angstroem resolution |
RMSD bond length | 0.010 |
RMSD bond angle | 1.223 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.5.0109) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.570 | 100.000 | 1.500 |
High resolution limit [Å] | 1.470 | 30.000 | 1.470 |
Rmerge | 0.069 | 0.373 | |
Number of reflections | 283897 | 38 | 32160 |
<I/σ(I)> | 10.35 | 2.79 | |
Completeness [%] | 99.0 | 60.3 | 98.9 |
Redundancy | 2.647 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | PEG4000, LiSO4, DTT, DMM, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |