3QYR
Crystal structure of enoyl-coA hydratase EchA16_2 Mycobacterium paratuberculosis ATCC BAA-968 / K-10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-01 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 156.050, 201.270, 236.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.262 - 2.450 |
R-factor | 0.199 |
Rwork | 0.196 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3p85 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.438 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.262 | 2.510 | |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.132 | 0.019 | 0.537 |
Number of reflections | 67650 | 801 | 4960 |
<I/σ(I)> | 11.43 | 48.6 | 2.9 |
Completeness [%] | 99.3 | 95.5 | 99.5 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 290 | Internal tracking number 219928a8. 20% ethanol, 0.1 M Tris, pH 7.6 from a focus screen based on JCSG-C8. MypaA.01566.a.A1 PS00779 at 49.6 mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K |