3O0K
Crystal structure of ALDO/KETO reductase from brucella melitensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-28 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.180, 50.860, 115.350 |
| Unit cell angles | 90.00, 94.47, 90.00 |
Refinement procedure
| Resolution | 46.510 - 1.800 |
| R-factor | 0.182 |
| Rwork | 0.179 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mzr residues 1-220 modified with CCP4 program CHAINSAW |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.465 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.066 | 0.439 |
| Number of reflections | 87040 | |
| <I/σ(I)> | 14.65 | 2.5 |
| Completeness [%] | 99.5 | 98.9 |
| Redundancy | 4.7 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | EBS JCSG+ SCREEN, D9: 0.17M AMMONIUM SULPHATE, 25.5% PEG 4000, 15% GLYCEROL; BRABA.00019.A AT 73MG/ML, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K |
