6LWJ
Crystal structure of human NEIL1(P2G, E3Q, K242) bound to duplex DNA containing dihydrouracil (DHU)
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 | 2015-11-16 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.968, 108.939, 168.315 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.540 - 2.830 |
| R-factor | 0.2018 |
| Rwork | 0.200 |
| R-free | 0.24120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ity |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.658 |
| 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 | 2.870 |
| High resolution limit [Å] | 2.820 | 7.650 | 2.820 |
| Rmerge | 0.104 | 0.055 | 0.720 |
| Rmeas | 0.113 | 0.061 | 0.787 |
| Rpim | 0.045 | 0.025 | 0.313 |
| Total number of observations | 210859 | ||
| Number of reflections | 33126 | 1812 | 1616 |
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 99.9 | 99.7 | 100 |
| Redundancy | 6.4 | 5.9 | 6.2 |
| CC(1/2) | 0.997 | 0.814 |
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 |
