4PO3
Crystal structure of a C4-C4 SN3 tributyrin phosphonate inhibited by 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 | 2006-07-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | I 4 |
Unit cell lengths | 109.853, 109.853, 59.335 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.840 - 1.960 |
R-factor | 0.16636 |
Rwork | 0.164 |
R-free | 0.20807 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4n5h |
RMSD bond length | 0.019 |
RMSD bond angle | 1.864 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.840 | 1.490 |
High resolution limit [Å] | 1.440 | 1.440 |
Rmerge | 0.081 | 0.433 |
Number of reflections | 24173 | |
<I/σ(I)> | 7.3 | 1.4 |
Completeness [%] | 89.2 | 25.5 |
Redundancy | 3.73 | 1.26 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 297 | 1.0 ammonium phosphate, 0.1M TrisHCL, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K |