7C3U
Crystal structure of NE0047 (N66A) mutant in complex with 8-azaguanine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.186, 73.073, 109.942 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.860 - 1.860 |
R-factor | 0.16748 |
Rwork | 0.165 |
R-free | 0.21690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hrq |
RMSD bond length | 0.019 |
RMSD bond angle | 1.864 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.860 | 1.890 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.068 | 0.484 |
Rmeas | 0.075 | |
Rpim | 0.030 | 0.220 |
Number of reflections | 26490 | 1290 |
<I/σ(I)> | 25.8 | |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 6 | |
CC(1/2) | 0.932 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.225 M MgCl2, 25% PEG 3350 and 0.1M BIS-TRIS, pH 5.5 |