3R3A
Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant Q58A complexed with 4-hydroxybenzoic acid and CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 2002-05-11 |
| Detector | SIEMENS HI-STAR |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 112.600, 112.600, 60.000 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 97.510 - 1.800 |
| R-factor | 0.18552 |
| Rwork | 0.184 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PSB entry 1Q4S |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.176 |
| 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 | 0.059 | 0.261 |
| Number of reflections | 36932 | |
| <I/σ(I)> | 35.1 | 2.2 |
| Completeness [%] | 95.2 | 83.3 |
| Redundancy | 4.8 | 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, 1 mM 4-Hydroxybenzoyl-CoA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
