3U19
CRYSTAL STRUCTURE OF ACYLENZYME INTERMEDIATE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, Northeast Structural Genomics Consortium Target OR51
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 87.994, 61.745, 59.384 |
Unit cell angles | 90.00, 128.95, 90.00 |
Refinement procedure
Resolution | 23.091 - 2.000 |
R-factor | 0.1785 |
Rwork | 0.177 |
R-free | 0.21180 |
Structure solution method | MIR |
Starting model (for MR) | 1q92 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.060 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | BALBES |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.046 | 0.182 |
Number of reflections | 16356 | |
<I/σ(I)> | 30.9 | 4.1 |
Completeness [%] | 97.3 | 78.7 |
Redundancy | 3.8 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: 0.2M NH4F, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277KK |