6YY9
Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.792, 64.761, 48.069 |
Unit cell angles | 90.00, 110.64, 90.00 |
Refinement procedure
Resolution | 44.725 - 1.413 |
R-factor | 0.1692 |
Rwork | 0.168 |
R-free | 0.19000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yvq |
RMSD bond length | 0.006 |
RMSD bond angle | 1.026 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9-1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.725 | 44.720 | 1.490 |
High resolution limit [Å] | 1.410 | 4.470 | 1.410 |
Rmerge | 0.113 | 0.138 | 0.499 |
Rmeas | 0.119 | 0.145 | 0.533 |
Rpim | 0.037 | 0.044 | 0.180 |
Total number of observations | 17206 | 66170 | |
Number of reflections | 52459 | 1714 | 7532 |
<I/σ(I)> | 23.9 | 37.2 | 8.3 |
Completeness [%] | 99.8 | 99.8 | 99 |
Redundancy | 10.2 | 10 | 8.8 |
CC(1/2) | 0.996 | 0.990 | 0.891 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M LiSO4, 0.1 M Bis-Tris pH 5.5, 21% PEG 3350 |