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 |
