7ATQ
Structure of EstD11 in complex with cyclohexane carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.848, 80.220, 144.582 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.470 - 1.590 |
R-factor | 0.174 |
Rwork | 0.173 |
R-free | 0.19130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7at0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.448 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.190 | 1.620 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.106 | 1.286 |
Rpim | 0.049 | 0.591 |
Number of reflections | 75769 | 3688 |
<I/σ(I)> | 10.7 | 1.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.6 | |
CC(1/2) | 0.998 | 0.541 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 3.2M Sodium formate + 0.1M citrate pH 5 |