3QLY
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.100 |
Spacegroup name | P 41 |
Unit cell lengths | 42.731, 42.731, 230.839 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.220 - 2.519 |
R-factor | 0.2136 |
Rwork | 0.211 |
R-free | 0.26740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cse |
RMSD bond length | 0.003 |
RMSD bond angle | 0.697 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.650 |
High resolution limit [Å] | 2.519 | 5.510 | 2.519 |
Rmerge | 0.108 | 0.046 | 0.413 |
Number of reflections | 13749 | ||
<I/σ(I)> | 9.2 | ||
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 5.3 | 5.3 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | PEG 4000, MgCl2, Tris, pH 8.5, vapor diffusion, hanging drop, temperature 277K |