4OUK
Crystal structure of a C6-C4 SN3 inhibited ESTERASE B from LACTOBACILLUS RHAMNOSIS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2007-08-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | I 4 |
Unit cell lengths | 110.077, 110.077, 59.375 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.950 - 2.000 |
R-factor | 0.18992 |
Rwork | 0.188 |
R-free | 0.22945 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4n5h |
RMSD bond length | 0.018 |
RMSD bond angle | 1.797 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 38.950 |
High resolution limit [Å] | 2.000 |
Rmerge | 0.126 |
Number of reflections | 23406 |
<I/σ(I)> | 6.6 |
Completeness [%] | 97.0 |
Redundancy | 4.49 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.0M Ammonium dihydrogen phosphate, 0.1 Tris HCl pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |