5CPN
Crystal structure of XenA from Pseudomonas putida in complex with an NADH mimic (mAc)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 84.370, 158.050, 57.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.370 - 1.800 |
R-factor | 0.1838 |
Rwork | 0.182 |
R-free | 0.21870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2h90 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.363 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1977) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.370 | 1.864 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.145 | 1.639 |
Number of reflections | 71667 | |
<I/σ(I)> | 8.9 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.8 | 8.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 0.2 M calcium acetate, 0.1 M sodium cacodylate buffer pH 6.5, 40% v/v PEG 300 (JCSG+ HT96 A10 Molecular Dimensions) |