3U13
Crystal Structure of de Novo design of cystein esterase ECH13 at the resolution 1.6A, Northeast Structural Genomics Consortium Target OR51
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-12 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97918 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 73.436, 73.436, 105.083 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.039 - 1.600 |
R-factor | 0.1808 |
Rwork | 0.180 |
R-free | 0.19280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q92 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.214 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | BALBES |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.050 | 0.539 |
Number of reflections | 72527 | |
<I/σ(I)> | 48.7 | 4.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.6 | 8.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:0.1M NaHPO4, 0.1M MES, PEG 20K 12%, VAPOR DIFFUSION, SITTING DROP, temperature 277KK |