4XKR
Crystal structure of NikA from Staphylococcus aureus in complex with Ni-(L-His)(2-methyl-thiazolidine dicarboxylate) (co-crystallization with Ni(II) and CDdeltaHis medium supernatant)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-07 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97625 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.803, 67.373, 115.566 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.543 - 1.750 |
R-factor | 0.1732 |
Rwork | 0.172 |
R-free | 0.20280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ofj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.125 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.540 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Number of reflections | 47766 | |
<I/σ(I)> | 14.6 | 3.36 |
Completeness [%] | 96.6 | 96.4 |
Redundancy | 4.4 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 27% PEG 3350, 0.1 M HEPES pH 7.0 - protein pre-incubated with NiCl2 and CDdeltaHis medium supernatant. |