5L4N
Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-18 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 94.699, 104.250, 137.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.970 - 2.350 |
R-factor | 0.16574 |
Rwork | 0.163 |
R-free | 0.21780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bfa |
RMSD bond length | 0.017 |
RMSD bond angle | 1.878 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 94.700 | 2.480 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.129 | 0.431 |
Number of reflections | 54151 | |
<I/σ(I)> | 7.5 | 2.7 |
Completeness [%] | 95.3 | 97.1 |
Redundancy | 3.4 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Protein solution: 12.5 mg/mL in 20 mM Sodium Acetate pH5.3 and 10 mM DTT. Crystallisation buffer: 12% PEG 4600, 100 mM Sodium Acetate buffer pH 5.5 and 120-160 mM Calcium Acetate |