1JH1
Crystal Structure of MMP-8 complexed with a 6H-1,3,4-thiadiazine derived inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 275 |
Detector technology | IMAGE PLATE |
Collection date | 2000-06-20 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.990, 69.380, 72.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.700 |
R-factor | 0.211 |
Rwork | 0.211 |
R-free | 0.26400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | MMP-8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.270 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.092 | 0.320 |
Number of reflections | 4174 | |
<I/σ(I)> | 5.5 | |
Completeness [%] | 85.3 | 72.4 |
Redundancy | 2.8 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 6 | 291 | 0.1M MES, 10% PEG6K, 10mM CaCl2, 100mM NaCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 6 (mg/ml) | |
2 | 1 | drop | cacodylate | 100 (mM) | pH5.5-6.5 |
3 | 1 | drop | 10 (mM) | ||
4 | 1 | drop | 100 (mM) | ||
5 | 1 | drop | PEG6000 | 10 (%) | |
6 | 1 | reservoir | phosphate | 1.0-1.5 (M) |