6LWP
Crystal structure of human NEIL1(R242, Y244R) bound to duplex DNA containing 2'-fluoro-2'-deoxy-5,6-dihydrouridine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-05-17 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.938, 109.635, 171.944 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.170 - 2.640 |
R-factor | 0.2049 |
Rwork | 0.203 |
R-free | 0.23190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ity |
RMSD bond length | 0.009 |
RMSD bond angle | 1.610 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.690 |
High resolution limit [Å] | 2.640 | 7.160 | 2.640 |
Rmerge | 0.090 | 0.041 | 0.992 |
Rmeas | 0.101 | 0.046 | 1.099 |
Rpim | 0.044 | 0.021 | 0.468 |
Total number of observations | 210229 | ||
Number of reflections | 41670 | 2173 | 2032 |
<I/σ(I)> | 11 | ||
Completeness [%] | 99.7 | 95 | 100 |
Redundancy | 5 | 4.5 | 5.2 |
CC(1/2) | 0.998 | 0.715 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277.15 | 0.1 M cacodylic acid (pH 6.5), 0.1 M NaCl, 0.05 M MgCl2 and 18% (w/v) PEG 8000 |