4CME
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | RIGAKU SATURN 944 HG |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.048, 88.425, 84.222 |
Unit cell angles | 90.00, 115.68, 90.00 |
Refinement procedure
Resolution | 44.210 - 1.850 |
R-factor | 0.15265 |
Rwork | 0.150 |
R-free | 0.19363 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.014 |
RMSD bond angle | 1.714 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.210 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.070 | 0.360 |
Number of reflections | 76479 | |
<I/σ(I)> | 17.8 | 3.6 |
Completeness [%] | 91.9 | 63.9 |
Redundancy | 3.7 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | RESERVOIR CONTAINED 1.7-2.7 M SODIUM ACETATE, 20-50 MM SODIUM CITRATE PH 4.5-5.0 |