4CLR
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 I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-01 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.346, 90.775, 84.378 |
Unit cell angles | 90.00, 115.27, 90.00 |
Refinement procedure
Resolution | 29.200 - 1.750 |
R-factor | 0.13888 |
Rwork | 0.137 |
R-free | 0.16917 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.013 |
RMSD bond angle | 1.609 |
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] | 29.200 | 1.840 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.080 | 0.560 |
Number of reflections | 100986 | |
<I/σ(I)> | 17.9 | 3.4 |
Completeness [%] | 99.0 | 94.8 |
Redundancy | 7.4 | 6.6 |
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 |