6C1W
A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-26 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9789 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.365, 157.897, 158.988 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.545 - 2.398 |
R-factor | 0.2091 |
Rwork | 0.206 |
R-free | 0.26270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5huq |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.490 |
High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.133 | 0.070 | |
Rmeas | 0.138 | 0.073 | |
Rpim | 0.043 | 0.020 | 0.484 |
Total number of observations | 907118 | ||
Number of reflections | 68698 | 7291 | 6669 |
<I/σ(I)> | 6 | ||
Completeness [%] | 99.2 | 99.7 | 97.7 |
Redundancy | 13.2 | 13.6 | 11.3 |
CC(1/2) | 0.998 | 0.797 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M bis-Tris buffer, pH 6.5, with 2 M (NH4)2SO4 |