3L3R
Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 200 |
Wavelength(s) | 1.54118 |
Spacegroup name | H 3 |
Unit cell lengths | 84.530, 84.530, 78.423 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.100 - 2.000 |
R-factor | 0.17461 |
Rwork | 0.171 |
R-free | 0.25711 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u72 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.342 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.100 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.180 | 0.900 |
Number of reflections | 13350 | |
<I/σ(I)> | 14.4 | 4.6 |
Completeness [%] | 97.8 | 99.9 |
Redundancy | 4.3 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 280 | 60-64% saturate ammonium sufate, 3% ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 280K |