6LWC
Crystal structure of human NEIL1(P2G, E3Q, K242) bound to duplex DNA containing spiroiminodihydantoin (Sp)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 88.757, 143.614, 71.251 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.700 - 2.910 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.24290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ity |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.780 |
| Data reduction software | HKL-3000 |
| 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 | 2.960 |
| High resolution limit [Å] | 2.910 | 7.890 | 2.910 |
| Rmerge | 0.080 | 0.044 | 0.960 |
| Rmeas | 0.089 | 0.049 | 1.052 |
| Rpim | 0.037 | 0.021 | 0.427 |
| Total number of observations | 119078 | ||
| Number of reflections | 20492 | 1024 | 1023 |
| <I/σ(I)> | 14.2 | ||
| Completeness [%] | 99.3 | 88.9 | 100 |
| Redundancy | 5.8 | 4.9 | 6 |
| CC(1/2) | 0.997 | 0.885 |
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 |
