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 |