6YYC
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 I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-11 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.596, 64.174, 48.262 |
Unit cell angles | 90.00, 110.85, 90.00 |
Refinement procedure
Resolution | 44.479 - 1.274 |
R-factor | 0.2239 |
Rwork | 0.222 |
R-free | 0.25560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yvq |
RMSD bond length | 0.006 |
RMSD bond angle | 1.031 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9-1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.480 | 44.480 | 1.340 |
High resolution limit [Å] | 1.270 | 4.030 | 1.270 |
Rmerge | 0.167 | 0.085 | 3.499 |
Rmeas | 0.186 | 0.094 | 3.964 |
Rpim | 0.079 | 0.039 | 1.833 |
Total number of observations | 387728 | 13116 | 46659 |
Number of reflections | 70708 | 2302 | 10286 |
<I/σ(I)> | 5.2 | 16 | 0.6 |
Completeness [%] | 99.8 | 99.7 | 99.8 |
Redundancy | 5.5 | 5.7 | 4.5 |
CC(1/2) | 0.993 | 0.990 | 0.394 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M LiSO4, 0.1 M Bis-Tris pH 6.0 , 21 % PEG 3350 |