5T5Q
Crystal structure of Short-chain dehydrogenase/reductase SDR:Glucose/ribitol dehydrogenase 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 | 2016-06-15 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 64.850, 108.150, 65.660 |
Unit cell angles | 90.00, 103.12, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.950 |
R-factor | 0.1759 |
Rwork | 0.174 |
R-free | 0.21870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p68 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.940 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.058 | 0.025 | 0.496 |
Number of reflections | 63730 | ||
<I/σ(I)> | 19.6 | 66.76 | 2.53 |
Completeness [%] | 99.2 | 98.2 | 98.7 |
Redundancy | 6.3 | ||
CC(1/2) | 0.999 | 0.999 | 0.808 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | Molecular Dimensions Morpheus screen D12: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD; 20mM of each 1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol; 0.1 M bicine/Trizma base pH 8.5; BrabA.00010.d.A1.PS00356 at 21.7 mg/ml+ 5mM NAD; cryo: direct; tray 272553d12, puck vkb7-2 |