5KLM
Crystal structure of 2-hydroxymuconate-6-semialdehyde derived intermediate in NAD(+)-bound 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 | 88.378, 141.958, 171.604 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.617 - 2.102 |
| R-factor | 0.1858 |
| Rwork | 0.185 |
| R-free | 0.22970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i26 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.097 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (phenix.refine: 1.7.3_928) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.117 | 0.055 | 0.962 |
| Rmeas | 0.121 | 0.060 | |
| Rpim | 0.046 | 0.024 | 0.364 |
| Total number of observations | 989770 | ||
| Number of reflections | 124700 | ||
| <I/σ(I)> | 5.1 | ||
| Completeness [%] | 99.8 | 98.8 | 100 |
| Redundancy | 7.9 | 6.9 | 8 |
| CC(1/2) | 0.996 | 0.789 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.08 M Na2HPO4 pH 9.1, 14% (w/v) PEG 3350 |
