6ESM
Crystal structure of MMP9 in complex with inhibitor BE4.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-08 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.738001 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 39.690, 39.690, 163.660 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.690 - 1.104 |
R-factor | 0.1566 |
Rwork | 0.156 |
R-free | 0.17220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5i12 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.802 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.550 | 1.170 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmeas | 1.250 | |
Rpim | 0.155 | |
Number of reflections | 114471 | 172046 |
<I/σ(I)> | 9.35 | 1.4 |
Completeness [%] | 98.0 | 87.5 |
Redundancy | 10.4 | 10.4 |
CC(1/2) | 0.998 | 0.624 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | Protein: human MMP9 E402Q 300 micro-M Precipitant: 31.5% MPEG 5K; .14 M imidazole piperidine; pH 8.5 Cryoprotectant: 40% CM2 (25% di-ethylene glycol + 25% glycerol + 25% 1,2-propanediol), 10% PEG 10K, 200 milli-M NaCl, 100milli-M PCTP 50/50 |