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 |
