1FDK
CARBOXYLIC ESTER HYDROLASE (PLA2-MJ33 INHIBITOR COMPLEX)
Experimental procedure
Source type | ROTATING ANODE |
Source details | RIGAKU R-AXIS II |
Temperature [K] | 291 |
Detector technology | IMAGE PLATE |
Collection date | 1997-02-04 |
Detector | RIGAKU RAXIS IIC |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 46.360, 46.360, 102.560 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 8.000 - 1.910 |
R-factor | 0.184 |
Rwork | 0.184 |
R-free | 0.28000 |
Structure solution method | THE HIGH RESOLUTION ATOMIC COORDINATES OF THE WILD TYPE WERE USED AS THE STARTING MODEL FOR REFINEMENT |
Starting model (for MR) | WILD TYPE PLA2 |
RMSD bond length | 0.013 |
RMSD bond angle | 22.700 * |
Data reduction software | R-AXIS (IIC) |
Data scaling software | R-AXIS (II) |
Phasing software | X-PLOR |
Refinement software | X-PLOR |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.280 | 1.960 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.087 | 0.411 |
Total number of observations | 38344 * | |
Number of reflections | 9907 | |
Completeness [%] | 93.0 | 82 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | CRYSTALS WERE GROWN BY CO-CRYSTALLIZATION BY THE HANGING DROP VAPOR DIFFUSION METHOD USING THE CONDITIONS 5 (MICRO)L OF THE MUTANT PROTEIN (15 MG/ML OF THE PROTEIN), 5MM CACL2, 50MM TRIS BUFFER, PH 7.2, 2.0 (MICRO)L OF 75% MPD IN THE DROPLET AND 1(MICRO)L OF MJ33 INHIBITOR SOLUTION (2.5MM CONCENTRATION). THE RESERVOIR CONTAINED (50%) OF MPD., vapor diffusion - hanging drop |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 15 (mg/ml) | |
2 | 1 | drop | 5 (mM) | ||
3 | 1 | drop | Tris-HCl | 50 (mM) | |
4 | 1 | drop | MPD | 75 (%) | |
5 | 1 | drop | inhibitor | 2.5 (mM) | |
6 | 1 | reservoir | MPD | 50 (%) |