6LWL
Crystal structure of human NEIL1(R242) 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 | 2015-12-22 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.772, 108.653, 170.583 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.080 - 2.550 |
R-factor | 0.2113 |
Rwork | 0.209 |
R-free | 0.25250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ity |
RMSD bond length | 0.010 |
RMSD bond angle | 1.583 |
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 | 2.590 |
High resolution limit [Å] | 2.540 | 6.920 | 2.550 |
Rmerge | 0.084 | 0.045 | 0.967 |
Rmeas | 0.093 | 0.049 | 1.055 |
Rpim | 0.037 | 0.020 | 0.416 |
Number of reflections | 45933 | 2428 | 2256 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 99.8 | 96.7 | 100 |
Redundancy | 6.1 | 5.6 | 6.3 |
CC(1/2) | 0.997 | 0.707 |
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 |