8COU
Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-21 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.976250 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.924, 64.631, 84.390 |
Unit cell angles | 90.00, 106.35, 90.00 |
Refinement procedure
Resolution | 46.910 - 1.680 |
R-factor | 0.17508 |
Rwork | 0.174 |
R-free | 0.19795 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.581 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.990 | 1.710 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.117 | 1.130 |
Number of reflections | 82149 | 4351 |
<I/σ(I)> | 6.3 | 1.3 |
Completeness [%] | 98.6 | 98.4 |
Redundancy | 2.8 | 2.8 |
CC(1/2) | 0.986 | 0.359 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.20M ammonium formate and 31.2% PEG3350 |