7M59
Crystal structure of N2, a member of 4-oxalocrotonate tautomerase (4-OT) family
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 78.839, 78.839, 182.952 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.000 - 1.650 |
| R-factor | 0.1761 |
| Rwork | 0.175 |
| R-free | 0.18690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ry0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.732 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.057 | 0.028 | 0.616 |
| Rmeas | 0.060 | 0.029 | 0.683 |
| Rpim | 0.018 | 0.009 | 0.290 |
| Total number of observations | 289310 | ||
| Number of reflections | 26628 | 1436 | 1270 |
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 99.7 | 99.4 | 97 |
| Redundancy | 10.9 | 11.3 | 5.3 |
| CC(1/2) | 0.999 | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 40% 2-methyl-2,4-pentanediol, 4% PEG 8000, 1% sodium cacodylate |
