2INQ
Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the Anti-cancer drug, Methotrexate
Experimental procedure
Experimental method | LAUE |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2005-02-15 |
Detector | TIME-OF-FLIGHT MULTIWIRE HE3 NEUTRON DETECTOR |
Wavelength(s) | 0.6-7.0 |
Spacegroup name | P 61 |
Unit cell lengths | 93.120, 93.120, 73.870 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 6.500 - 2.200 |
R-free | 0.23300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3DRC (293 K E. COLI DHFR/MTX X-RAY STRUCTURE 1.7A RESOLUTION) |
RMSD bond length | 0.046 |
RMSD bond angle | 0.048 |
Data reduction software | d*TREK (MODIFIED FOR TIME-OF- FLIGHT SPOT INTEGRATION) |
Data scaling software | d*TREK (modified for Time-of-Flight data collection) |
Phasing software | SHELXL-97 |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.600 | 2.290 |
High resolution limit [Å] | 2.170 | 2.170 |
Rmerge | 0.136 | |
Number of reflections | 14213 | |
<I/σ(I)> | 3.7 | 1.7 |
Completeness [%] | 79.7 | 63.7 |
Redundancy | 2.9 | 1.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 277 | 16% (v/v) Polyethylene Glycol 400, 0.2 M CaCl2, 0.1 M Na-HEPES (pH = 7.5); complex [] = 50 mg/ml, Microbatch under parrafin oil, temperature 277K, pH 7.50 |