7DP5
Crystal structure of mutant V45A Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2013-11-12 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 81.281, 81.281, 105.240 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.754 - 1.600 |
Rwork | 0.171 |
R-free | 0.18940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hvy |
RMSD bond length | 0.005 |
RMSD bond angle | 1.306 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.043 | 0.485 |
Rmeas | 0.049 | 0.552 |
Rpim | 0.023 | 0.259 |
Number of reflections | 53607 | 5288 |
<I/σ(I)> | 34.73 | 3.61 |
Completeness [%] | 99.9 | |
Redundancy | 4.6 | 4.6 |
CC(1/2) | 0.999 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 273 | 0.1 M HEPES, pH 7.5, 0.9 M sodium citrate |