3K8J
Structure of crystal form III of TP0453
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 | 2009-06-13 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.680, 157.508, 43.019 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.750 - 2.200 |
R-factor | 0.21394 |
Rwork | 0.212 |
R-free | 0.25972 |
Structure solution method | MAD |
RMSD bond length | 0.010 |
RMSD bond angle | 1.188 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | SHARP |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.750 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.047 | 0.270 |
Number of reflections | 16362 | |
<I/σ(I)> | 43.9 | 6.8 |
Completeness [%] | 98.6 | 88.4 |
Redundancy | 7 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 12% PEG 3350, 0.1M MgCl2, 0.1M MES, pH 5.5, 0.5% BOG, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 12% PEG 3350, 0.1M MgCl2, 0.1M MES, pH 5.5, 0.5% BOG, VAPOR DIFFUSION, SITTING DROP, temperature 293K |