4BFY
Crystal structure of Mycobacterium tuberculosis PanK in complex with a biaryl inhibitory compound (2a) and phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2008-06-16 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 88.290, 149.280, 61.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.390 - 2.300 |
R-factor | 0.20307 |
Rwork | 0.200 |
R-free | 0.25749 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bfs |
RMSD bond length | 0.011 |
RMSD bond angle | 1.725 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.000 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.110 | 0.430 |
Number of reflections | 34705 | |
<I/σ(I)> | 9.3 | 3.2 |
Completeness [%] | 93.6 | 91.6 |
Redundancy | 4.8 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. 1.8 M SODIUM/POTASSIUM PHOSPHATE, PH 8.2 |