7YHA
Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic 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 | 2020-04-27 |
Detector | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.915, 104.938, 103.686 |
Unit cell angles | 90.00, 94.61, 90.00 |
Refinement procedure
Resolution | 29.803 - 2.135 |
R-factor | 0.2619 |
Rwork | 0.260 |
R-free | 0.30520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ddk |
RMSD bond length | 0.016 |
RMSD bond angle | 0.955 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
High resolution limit [Å] | 2.135 | 5.830 | 2.150 |
Rmerge | 0.205 | 0.140 | 0.954 |
Rmeas | 0.218 | 0.152 | |
Rpim | 0.085 | 0.059 | 0.395 |
Number of reflections | 60655 | 3097 | 3034 |
<I/σ(I)> | 2.4 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 6.8 | 6.7 | 6.8 |
CC(1/2) | 0.988 | 0.841 |
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 |