3WV1
Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32B2 |
Synchrotron site | SPring-8 |
Beamline | BL32B2 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-03-04 |
Detector | RIGAKU RAXIS V |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 134.372, 36.058, 95.298 |
Unit cell angles | 90.00, 130.90, 90.00 |
Refinement procedure
Resolution | 29.650 - 1.980 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.21970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.318 |
Data reduction software | d*TREK (8.0SSI) |
Data scaling software | CrystalClear |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.650 | 29.650 | 2.050 |
High resolution limit [Å] | 1.980 | 4.260 | 1.980 |
Rmerge | 0.085 | 0.040 | 0.321 |
Total number of observations | 9136 | 6359 | |
Number of reflections | 24131 | ||
<I/σ(I)> | 9.3 | 24.4 | 3.3 |
Completeness [%] | 98.0 | 99.9 | 80.5 |
Redundancy | 3.69 | 3.47 | 3.21 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 8-16%(w/v) PEG8000, 1.0-1.5M ammonium formate, 0.1M Tris HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K |