4CM5
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 | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-02-19 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.022, 88.248, 84.356 |
Unit cell angles | 90.00, 115.40, 90.00 |
Refinement procedure
Resolution | 28.850 - 1.990 |
R-factor | 0.16112 |
Rwork | 0.158 |
R-free | 0.21229 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.015 |
RMSD bond angle | 1.840 |
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] | 29.420 | 2.090 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.130 | 0.690 |
Number of reflections | 66126 | |
<I/σ(I)> | 10.3 | 2.6 |
Completeness [%] | 97.7 | 91.5 |
Redundancy | 6.6 | 5.8 |
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 |