8OYG
Crystal structure of ASBTNM in complex with pantoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 84.963, 89.364, 53.052 |
Unit cell angles | 90.00, 124.40, 90.00 |
Refinement procedure
Resolution | 44.000 - 2.300 |
R-factor | 0.2282 |
Rwork | 0.226 |
R-free | 0.26560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.440 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.000 | 2.382 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.118 | 0.463 |
Rmeas | 0.137 | 0.578 |
Rpim | 0.068 | 0.340 |
Number of reflections | 14273 | 1201 |
<I/σ(I)> | 5.74 | |
Completeness [%] | 97.7 | 82.77 |
Redundancy | 3.9 | 2.5 |
CC(1/2) | 0.988 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 7.5 | 293 | 0.2 M Magnesium chloride hexahydrate, 0.005 M Cadmium chloride hemi-(pentahydrate), 0.1 M Tris (pH 7.5), and 14% v/v PEG 500 MME |