3U1O
THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast Structural Genomics Consortium Target OR49
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4C |
Synchrotron site | NSLS |
Beamline | X4C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 109.135, 129.200, 72.178 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.027 - 2.494 |
R-factor | 0.2043 |
Rwork | 0.201 |
R-free | 0.26160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2uvj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.179 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | BALBES |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.494 | 2.500 |
Rmerge | 0.141 | 0.457 |
Number of reflections | 36229 | |
<I/σ(I)> | 11 | 2.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.9 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | macro batch under oil | 7 | 277 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: Lithium sulfate monohydrate (Li2So4*H2O) - 0.1M, Bis-Tris propane - 0.1M, PEG 20000 24% (w/v), macro batch under oil, temperature 277K |