4U5Q
High resolution crystal structure of reductase (R) domain of nonribosomal peptide synthetase from Mycobacterium tuberculosis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.532, 88.593, 126.077 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.985 - 1.811 |
R-factor | 0.2045 |
Rwork | 0.202 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dqv |
RMSD bond length | 0.006 |
RMSD bond angle | 0.821 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10_2155)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.990 | 1.870 |
High resolution limit [Å] | 1.810 | 1.810 |
Number of reflections | 80272 | |
<I/σ(I)> | 19.36 | 2.58 |
Completeness [%] | 99.3 | 94.7 |
Redundancy | 5.7 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2 M NaCl, 0.1 M HEPES pH 7.5, 25% w/v PEG 3350 |