8EZI
A tethered niacin-derived pincer complex with a nickel-carbon bond in lactate racemase R98A/R100A variant modeled with separated sulfite and NPN
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-06-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.011, 79.092, 121.171 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.790 - 1.990 |
R-factor | 0.1845 |
Rwork | 0.182 |
R-free | 0.22110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8ezf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.790 | 2.060 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.740 | 4.700 |
Rpim | 0.240 | 1.620 |
Number of reflections | 29029 | 2074 |
<I/σ(I)> | 9.1 | 1.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10 | 9.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 100 mM Sodium HEPES/MOPS (pH 7.5), 60 mM Magnesium chloride hexahydrate, 60 mM Calcium chloride dihydrate, 27% Ethylene glycol and 14% PEG 8000 |