4GR0
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470B
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-24 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.9334 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 69.770, 62.760, 37.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.406 - 1.497 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.21780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gql |
RMSD bond length | 0.006 |
RMSD bond angle | 1.107 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.590 |
High resolution limit [Å] | 1.500 | 4.470 | 1.500 |
Rmerge | 0.111 | 0.040 | 1.040 |
Number of reflections | 26347 | ||
<I/σ(I)> | 9.33 | 31.59 | 1.19 |
Completeness [%] | 95.6 | 98.8 | 77.7 |
Redundancy | 3.51 | 3.25 | 2.88 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | Protein complex: hMMP12 F171D 855 microM, inhibitor 0.788 milliM. Reservoir: 35% PEG 4,000 0.2M imidazole malate pH 8.5. Drops: 1 microL protein complex + 1 microL reservoir. Cryoprotectant: 40% MPEG 5K, 10% 1,2-propanediol, (10% (Na acetate, ADA, Bicine) 90% at pH 4/ 10% at pH 9.0). Flash freezing in Liquid N2, VAPOR DIFFUSION, SITTING DROP, temperature 293K |