7DKM
PHGDH covalently linked to oridonin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-11-23 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97924 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.180, 126.470, 59.287 |
| Unit cell angles | 90.00, 99.72, 90.00 |
Refinement procedure
| Resolution | 42.950 - 1.700 |
| R-factor | 0.1376 |
| Rwork | 0.136 |
| R-free | 0.17100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g76 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.303 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.074 | 0.066 | 0.824 |
| Rmeas | 0.082 | 0.072 | 0.939 |
| Rpim | 0.034 | 0.029 | 0.439 |
| Total number of observations | 354729 | ||
| Number of reflections | 66526 | 3316 | 2702 |
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 96.7 | 94.4 | 78.3 |
| Redundancy | 5.3 | 5.7 | 4.2 |
| CC(1/2) | 0.994 | 0.665 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Na Formate, 20% w/v PEG 3350 |
