3SAI
Bacuills anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP1015
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 | 2010-12-14 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 42 |
Unit cell lengths | 77.880, 77.880, 67.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.560 - 2.250 |
R-factor | 0.2111 |
Rwork | 0.209 |
R-free | 0.25290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3e0b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.203 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.560 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.096 | 0.361 |
Number of reflections | 19019 | |
<I/σ(I)> | 6.1 | 2 |
Completeness [%] | 99.2 | 98.2 |
Redundancy | 3.15 | 3.09 |
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 |