7ROX
BthTX-I complexed with inhibitor MMV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE D03B-MX1 |
Synchrotron site | LNLS |
Beamline | D03B-MX1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2011-05-25 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.439 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 104.920, 104.920, 64.440 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.230 - 2.100 |
R-factor | 0.179 |
Rwork | 0.167 |
R-free | 0.19840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wtb |
RMSD bond length | 0.004 |
RMSD bond angle | 0.780 |
Data reduction software | MOSFLM (7.3.0) |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.280 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.114 | 0.333 |
Rmeas | 0.121 | 0.354 |
Rpim | 0.039 | 0.120 |
Number of reflections | 24142 | 1959 |
<I/σ(I)> | 17.1 | 7.9 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 9.3 | 8.7 |
CC(1/2) | 0.996 | 0.313 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 291 | 0.1 M sodium citrate, pH 5.6, 20% PEG4000, 22% isopropanol |