4P66
Electrostatics of Active Site Microenvironments of E. coli DHFR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-12 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.411, 44.861, 98.428 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.210 - 1.840 |
R-factor | 0.1901 |
Rwork | 0.188 |
R-free | 0.22930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gh8 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.531 |
Data reduction software | HKL-2000 |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
High resolution limit [Å] | 1.830 | 4.970 | 1.830 |
Rmerge | 0.107 | 0.118 | 0.311 |
Total number of observations | 52399 | ||
Number of reflections | 13385 | ||
<I/σ(I)> | 16.7 | ||
Completeness [%] | 97.3 | 92.3 | 93.8 |
Redundancy | 3.9 | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100 mM Calcium Acetate 34% PEG 400 100 mM HEPES |