8JAO
Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 195 |
Detector technology | PIXEL |
Collection date | 2020-04-12 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.758, 52.231, 200.973 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.668 - 2.194 |
R-factor | 0.1825 |
Rwork | 0.179 |
R-free | 0.22880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7yh9 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.153 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1-2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.240 |
High resolution limit [Å] | 2.200 | 5.970 | 2.200 |
Rmerge | 0.060 | 0.670 | |
Rmeas | 0.063 | 0.697 | |
Rpim | 0.018 | 0.190 | |
Number of reflections | 27187 | 1518 | 1317 |
<I/σ(I)> | 7.8 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 12.8 | 11.5 | 13.1 |
CC(1/2) | 0.958 | 0.998 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M sodium acetate pH 4.5, 20-28% PEG8000, 0.2M lithium sulfate |