3SA2
Bacuills anthracis Dihydrofolate Reductase bound propargyl-linked TMP analog, UCP1014
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-12-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 42 |
Unit cell lengths | 78.265, 78.265, 66.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.670 - 2.250 |
R-factor | 0.2347 |
Rwork | 0.234 |
R-free | 0.25680 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.244 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.9.8.8L) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.670 | 2.308 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.103 | 0.353 |
Number of reflections | 19128 | |
<I/σ(I)> | 12.6 | 3 |
Completeness [%] | 98.9 | 99.01 |
Redundancy | 2.9 | 2.84 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | initial crystal hits were grown in 27.5% (w/v) PEG 10,000, 0.1 M MES, pH 6.50, at an equal ratio of protein to crystallization solution. Microseeding was used to obtain isolated crystals in 10% (w/v) PEG 10,000 and 0.1 MES, pH 6.50 at a protein concentration of 5 mg/mL, VAPOR DIFFUSION, HANGING DROP, temperature 298K |