5BQS
S. Pneumoniae Fabh with small molecule inhibitor 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-05 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.191, 77.734, 64.633 |
Unit cell angles | 90.00, 108.97, 90.00 |
Refinement procedure
Resolution | 26.540 - 1.900 |
R-factor | 0.2125 |
Rwork | 0.211 |
R-free | 0.24880 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.090 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.120 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.375 | |
Number of reflections | 36472 | |
<I/σ(I)> | 9.9 | 2.2 |
Completeness [%] | 91.1 | 89.7 |
Redundancy | 3.14 | 3.11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2M Na Malonate, 0.1 PCPT Buffer |