3R3F
Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant T77A 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 | 2002-09-23 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 112.400, 112.400, 60.400 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.750 |
R-factor | 0.19564 |
Rwork | 0.194 |
R-free | 0.23261 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q4s |
RMSD bond length | 0.012 |
RMSD bond angle | 2.061 |
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] | 30.000 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.069 | 0.301 |
Number of reflections | 40350 | |
<I/σ(I)> | 24.1 | 1.7 |
Completeness [%] | 95.5 | 66.4 |
Redundancy | 3.7 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 20% PEG3400, 200 mM LiCl, 100 mM MOPS, 1 mM 4-HYDROXYPHENACYL COA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |