3R36
Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant E73Q complexed with 4-hydroxybenzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2002-07-14 |
Detector | SIEMENS HI-STAR |
Wavelength(s) | 1.54178 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 112.900, 112.900, 59.900 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.950 |
R-factor | 0.19618 |
Rwork | 0.194 |
R-free | 0.23505 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q4s |
RMSD bond length | 0.012 |
RMSD bond angle | 2.237 |
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 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.067 | 0.284 |
Number of reflections | 29543 | |
<I/σ(I)> | 24.1 | 1.8 |
Completeness [%] | 96.2 | 90.5 |
Redundancy | 3.7 | 2.1 |
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-Hydroxybenzoyl-CoA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |