4DQV
Crystal structure of reductase (R) domain of non-ribosomal peptide synthetase from Mycobacterium tuberculosis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, Hamburg |
Beamline | X12 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9004 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 59.058, 59.058, 238.988 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 51.150 - 2.300 |
R-factor | 0.23181 |
Rwork | 0.229 |
R-free | 0.27772 |
Structure solution method | SAD |
RMSD bond length | 0.008 |
RMSD bond angle | 1.111 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SOLVE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.150 | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.092 | 0.062 | 0.454 |
Number of reflections | 22544 | ||
<I/σ(I)> | 12.8 | ||
Completeness [%] | 99.9 | 99.7 | 99.8 |
Redundancy | 12.1 | 10.7 | 12 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.5M ammonium sulphate, 100mM MES, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |