3R3B
Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant Q58A complexed with 4-hydroxyphenacyl CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2002-05-23 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 112.500, 112.500, 59.500 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 97.430 - 1.800 |
R-factor | 0.18457 |
Rwork | 0.183 |
R-free | 0.22119 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q4s |
RMSD bond length | 0.014 |
RMSD bond angle | 2.034 |
Data reduction software | SAINT |
Data scaling software | SAINT |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.058 | 0.251 |
Number of reflections | 36193 | |
<I/σ(I)> | 34.9 | 3.1 |
Completeness [%] | 94.2 | 83.3 |
Redundancy | 4.6 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 20% PEG3400, 100 mM MOPS, 200 mM LiCl, 1mM 4-HYDROXYPHENACYL COA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |