5HFN
Crystal structure of a loop truncation variant of Thermotoga maritima Acetyl Esterase TM0077 (apo structure) at 2.75 Angstrom resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-06-16 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 155.080, 155.080, 165.100 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.090 - 2.750 |
R-factor | 0.1997 |
Rwork | 0.198 |
R-free | 0.23060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fdf |
RMSD bond length | 0.019 |
RMSD bond angle | 1.816 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.1.30) |
Phasing software | MOLREP |
Refinement software | REFMAC (5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 52.090 | 52.090 | 2.820 |
High resolution limit [Å] | 2.750 | 12.300 | 2.750 |
Rmerge | 0.145 | 0.035 | 1.174 |
Rpim | 0.046 | 0.012 | 0.408 |
Total number of observations | 632921 | 8276 | 39151 |
Number of reflections | 60062 | ||
<I/σ(I)> | 14.7 | 41 | 2.2 |
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 10.5 | 11 | 8.9 |
CC(1/2) | 0.997 | 0.993 | 0.716 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | Reservoir solution is composed of 35%(V/V) Pentaerythritolpropoxylate (5/4 PO/OH), 200mM potassium chloride, 50mM HEPES pH 7.5 |