5CLO
Crystal structure of a 4-oxalocrotonate tautomerase mutant in complex with nitrostyrene at 2.3 Angstrom
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2015-01-17 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 56.720, 61.166, 75.826 |
Unit cell angles | 98.29, 95.16, 91.18 |
Refinement procedure
Resolution | 43.965 - 2.300 |
R-factor | 0.2366 |
Rwork | 0.235 |
R-free | 0.27640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cln |
RMSD bond length | 0.004 |
RMSD bond angle | 0.876 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.400 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.074 | 0.414 |
Number of reflections | 42246 | |
<I/σ(I)> | 10.7 | 2 |
Completeness [%] | 94.7 | 93.8 |
Redundancy | 2.05 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M PCTP buffer, 25% PEG 1500, 5 mM nitrostyrene, 5 % (v/v) DMSO |