6LWD
Crystal structure of human NEIL1(P2G, E3Q, R242) bound to duplex DNA containing spiroiminodihydantoin (Sp)
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 | 2017-01-14 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.585, 109.307, 168.239 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.490 - 2.410 |
| R-factor | 0.2132 |
| Rwork | 0.211 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ity |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.661 |
| 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 | 2.440 |
| High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
| Rmerge | 0.082 | 0.039 | 0.999 |
| Rmeas | 0.091 | 0.044 | 1.107 |
| Rpim | 0.040 | 0.020 | 0.471 |
| Total number of observations | 284513 | ||
| Number of reflections | 53244 | 2754 | 2642 |
| <I/σ(I)> | 11.4 | ||
| Completeness [%] | 99.6 | 94.8 | 100 |
| Redundancy | 5.3 | 4.9 | 5.5 |
| CC(1/2) | 0.997 | 0.780 |
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 |
