6HBE
Cu-containing nitrite reductase (NirK) from Thermus scotoductus SA-01
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2017-01-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.928190 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 145.692, 110.553, 88.810 |
Unit cell angles | 90.00, 107.51, 90.00 |
Refinement procedure
Resolution | 86.510 - 1.630 |
R-factor | 0.1627 |
Rwork | 0.161 |
R-free | 0.19010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3x1e |
RMSD bond length | 0.013 |
RMSD bond angle | 1.488 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.510 | 86.510 | 1.720 |
High resolution limit [Å] | 1.630 | 5.160 | 1.630 |
Rmerge | 0.049 | 0.034 | 0.454 |
Rmeas | 0.059 | 0.040 | 0.543 |
Rpim | 0.032 | 0.022 | 0.295 |
Number of reflections | 163764 | 5289 | 24208 |
<I/σ(I)> | 11.8 | ||
Completeness [%] | 98.4 | 97.8 | 100 |
Redundancy | 3.4 | 3.3 | 3.3 |
CC(1/2) | 0.998 | 0.996 | 0.888 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 0.2 M CaCl2.2H2O, 0.1 M HEPES sodium pH: 7.5, 28% w/v PEG 400 |