5I6M
Crystal Structure of Copper Nitrite Reductase at 100K after 7.59 MGy
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-14 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97 |
Spacegroup name | P 21 3 |
Unit cell lengths | 95.155, 95.155, 95.155 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.600 - 1.090 |
R-factor | 0.1276 |
Rwork | 0.127 |
R-free | 0.14630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bwi |
RMSD bond length | 0.014 |
RMSD bond angle | 1.731 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.600 | 42.550 | 1.110 |
High resolution limit [Å] | 1.090 | 5.970 | 1.090 |
Rmerge | 0.042 | 0.023 | 0.925 |
Rmeas | 0.048 | 0.026 | 1.097 |
Rpim | 0.022 | 0.011 | 0.578 |
Total number of observations | 465148 | 3250 | 18453 |
Number of reflections | 115628 | ||
<I/σ(I)> | 15.9 | 66.5 | 1.2 |
Completeness [%] | 97.5 | 88.1 | 96.8 |
Redundancy | 4 | 4.7 | 3.3 |
CC(1/2) | 0.999 | 0.998 | 0.559 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 4.5 | 298 | 1.7 M Ammonium Sulphate, 0.1 M Sodium Acetate pH 4.5 |