4CKY
Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-02-08 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | F 2 3 |
Unit cell lengths | 126.950, 126.950, 126.950 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.310 - 1.650 |
R-factor | 0.10466 |
Rwork | 0.103 |
R-free | 0.14434 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2y71 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.537 |
Data reduction software | XDS |
Data scaling software | SCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.280 | 1.740 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.080 | 0.330 |
Number of reflections | 20465 | |
<I/σ(I)> | 13 | 4.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 32% (V/V) 2-METHYL-2, 4-PENTANEDIOL, 0.3 M AMMONIUM SULFATE, 0.1 M 4-(2-HYDROXYETHYL)-PIPERAZINE-1-ETHANESULFONIC ACID SODIUM SALT (HEPES) PH 7.5 |