3UM6
Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-09-17 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.696, 155.549, 164.962 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.110 - 2.650 |
R-factor | 0.203 |
Rwork | 0.203 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.400 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.740 |
High resolution limit [Å] | 2.650 | 5.700 | 2.650 |
Rmerge | 0.079 | 0.053 | 0.355 |
Number of reflections | 43621 | ||
<I/σ(I)> | 23.6 | ||
Completeness [%] | 99.9 | 99.9 | 99.7 |
Redundancy | 8.1 | 13 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.6 | 297 | 0.1mM sodium acetate, 25% (w/v) PEG 4000, 0.2M ammonium acetate, pH 4.6, microbatch, temperature 297K |