6DWG
Crystal structure of Leishmania major dihydroorotate dehydrogenase mutant Q139A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE W01B-MX2 |
Synchrotron site | LNLS |
Beamline | W01B-MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.45900 |
Spacegroup name | P 61 |
Unit cell lengths | 143.469, 143.469, 69.737 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.960 - 1.900 |
R-factor | 0.175 |
Rwork | 0.174 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gye |
RMSD bond length | 0.006 |
RMSD bond angle | 1.267 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.15) |
Phasing software | MOLREP (11.5.05) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.960 | 46.960 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.054 | 0.030 | 0.380 |
Rmeas | 0.060 | 0.034 | 0.422 |
Rpim | 0.025 | 0.014 | 0.180 |
Number of reflections | 64497 | 624 | 4140 |
<I/σ(I)> | 18.8 | ||
Completeness [%] | 99.9 | 98.1 | 99.9 |
Redundancy | 5.4 | 5.3 | 5.3 |
CC(1/2) | 0.999 | 0.998 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.1M sodium citrate tribasic dihydrate pH 5.6, 1.1M lithium sulfate, 0.45M ammonium sulfate |