6MQ1
B. pseudomallei KatG crystalized in the presence of ABTS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-27 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 100.060, 113.710, 173.540 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.560 - 2.500 |
R-factor | 0.2128 |
Rwork | 0.209 |
R-free | 0.27670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDBID 1MWV |
RMSD bond length | 0.005 |
RMSD bond angle | 1.289 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 173.540 | 28.544 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.333 | 0.842 | |
Rmeas | 0.445 | 0.352 | 0.895 |
Rpim | 0.141 | 0.114 | 0.297 |
Total number of observations | 613255 | ||
Number of reflections | 69168 | 2339 | 9986 |
<I/σ(I)> | 3.4 | 1.5 | 0.8 |
Completeness [%] | 99.9 | 97.9 | 100 |
Redundancy | 8.9 | 8.7 | 8.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | MPD, 0.1 M sodium citrate, 10 mM ABTS |