5KLL
Crystal structure of 2-hydroxymuconate-6-semialdehyde derived tautomeric intermediate in 2-aminomuconate 6-semialdehyde dehydrogenase N169D
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-25 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 88.364, 143.055, 174.076 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.152 - 2.170 |
| R-factor | 0.1703 |
| Rwork | 0.170 |
| R-free | 0.21780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i26 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.058 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.240 |
| High resolution limit [Å] | 2.160 | 4.650 | 2.160 |
| Rmerge | 0.131 | 0.064 | 0.929 |
| Rmeas | 0.136 | ||
| Rpim | 0.036 | ||
| Total number of observations | 1651243 | ||
| Number of reflections | 115719 | ||
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 99.6 | 99.6 | 98.9 |
| Redundancy | 14.3 | 14.2 | 14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.08 M Na2HPO4 pH 9.1, 13% (w/v) PEG 3350 |
