6HSQ
The crystal structure of type II Dehydroquinase from Psychromonas ingrahamii 37 crystal form 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.915870 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 139.386, 139.386, 139.386 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.560 - 1.460 |
| R-factor | 0.169 |
| Rwork | 0.168 |
| R-free | 0.18580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4rc9 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.151 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE (7.0.052) |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.561 | 98.561 | 1.496 |
| High resolution limit [Å] | 1.456 | 4.063 | 1.456 |
| Rmerge | 0.084 | 0.060 | 1.546 |
| Rmeas | 0.120 | 0.063 | 1.636 |
| Rpim | 0.028 | 0.020 | 0.532 |
| Total number of observations | 70947 | 70525 | |
| Number of reflections | 150335 | 7518 | 7531 |
| <I/σ(I)> | 14.6 | 35.8 | 1.5 |
| Completeness [%] | 95.9 | 100 | 62.6 |
| Redundancy | 9.9 | 9.4 | 9.4 |
| CC(1/2) | 0.999 | 0.999 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1M Lithium Sulphate, 0.1M MOPS pH 6.5 |
