8W2C
Thioesterase domain structure from Sulfazecin biosynthetic nonribosomal peptide synthetase SulM
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2017-07-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.096, 83.190, 69.380 |
Unit cell angles | 90.00, 101.36, 90.00 |
Refinement procedure
Resolution | 42.270 - 1.900 |
R-factor | 0.1767 |
Rwork | 0.175 |
R-free | 0.21490 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.915 |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 39586 | 5725 |
<I/σ(I)> | 11.4 | |
Completeness [%] | 94.3 | |
Redundancy | 6.2 | |
CC(1/2) | 0.990 | 0.560 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 293.7 | 100 mM ammonium bromide, and 40% PEG 20,000 |