6LWK
Crystal structure of human NEIL1(P2G, E3Q, R242) 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 | 2015-11-15 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.871, 109.096, 169.323 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.630 - 2.880 |
| R-factor | 0.2029 |
| Rwork | 0.201 |
| R-free | 0.23990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ity |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.554 |
| 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 | 2.920 |
| High resolution limit [Å] | 2.870 | 7.780 | 2.870 |
| Rmerge | 0.117 | 0.079 | 0.688 |
| Rmeas | 0.128 | 0.087 | 0.751 |
| Rpim | 0.051 | 0.036 | 0.297 |
| Total number of observations | 195803 | ||
| Number of reflections | 31683 | 1748 | 1549 |
| <I/σ(I)> | 4.6 | ||
| Completeness [%] | 99.7 | 99.9 | 99.1 |
| Redundancy | 6.2 | 5.9 | 6.2 |
| CC(1/2) | 0.996 | 0.840 |
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 |
