8EZF
A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase R98A/R100A variant
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 | 2021-04-16 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.840, 79.913, 121.788 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.970 - 2.150 |
R-factor | 0.1892 |
Rwork | 0.186 |
R-free | 0.24300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5huq |
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] | 37.970 | 2.220 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.210 | 1.100 |
Rpim | 0.079 | 0.450 |
Number of reflections | 23345 | 1921 |
<I/σ(I)> | 10 | 1.4 |
Completeness [%] | 100.0 | 99.8 |
Redundancy | 7.8 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | 100 mM Sodium HEPES/MOPS (pH 7.5), 60 mM Magnesium chloride hexahydrate, 60 mM Calcium chloride dihydrate, 20% Ethylene glycol and 10% PEG 8000 |