5GMA
Crystal structure of the P228A variant of Thermotoga maritima acetyl esterase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-04-25 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 89.760, 115.690, 103.240 |
Unit cell angles | 90.00, 110.21, 90.00 |
Refinement procedure
Resolution | 50.140 - 2.100 |
R-factor | 0.17799 |
Rwork | 0.176 |
R-free | 0.21359 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fdf |
RMSD bond length | 0.010 |
RMSD bond angle | 1.422 |
Data reduction software | iMOSFLM (7.1.1) |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.140 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.160 | 0.668 |
Number of reflections | 115330 | |
<I/σ(I)> | 10.2 | 2.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.2 | 6 |
CC(1/2) | 0.993 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.05M ammonium sulfate, 0.1M Bis-Tris pH 6.5 and 30%(V/V) pentaerythritolethoxylate (15/4 EO/OH) |