6LWN
Crystal structure of human NEIL1(R242, G249P) 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 | 2017-05-27 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.766, 109.988, 172.178 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.340 - 2.740 |
R-factor | 0.2015 |
Rwork | 0.199 |
R-free | 0.24540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ity |
RMSD bond length | 0.010 |
RMSD bond angle | 1.639 |
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 | 2.790 |
High resolution limit [Å] | 2.730 | 7.430 | 2.740 |
Rmerge | 0.093 | 0.037 | 0.997 |
Rmeas | 0.103 | 0.041 | 1.102 |
Rpim | 0.043 | 0.018 | 0.465 |
Number of reflections | 37701 | 2003 | 1830 |
<I/σ(I)> | 10.5 | ||
Completeness [%] | 99.8 | 97 | 100 |
Redundancy | 5.5 | 5.1 | 5.6 |
CC(1/2) | 0.998 | 0.667 |
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 |