3R0O
Crystal structure of carnitinyl-CoA hydratase from Mycobacterium avium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-08-27 |
Detector | RIGAKU SATURN 944+ |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.890, 105.610, 109.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.1718 |
Rwork | 0.169 |
R-free | 0.21630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qxi |
RMSD bond length | 0.014 |
RMSD bond angle | 1.327 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.150 | |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.073 | 0.024 | 0.289 |
Number of reflections | 52876 | 645 | 3182 |
<I/σ(I)> | 12.78 | 35.95 | 2.93 |
Completeness [%] | 97.7 | 92.4 | 80.2 |
Redundancy | 3.3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | MyavA.01530.a.A1 PW29034 at 26.76 mg/mL against JCSG+ screen condition D12: 40 mM potassium phosphate monobasic, 15% PEG8000, 20% glycerol, crystal tracking ID 216675d12, pH 7.5, VAPOR DIFFUSION, SITTING DROP |