9ZB8
Crystal Structure of Human GGPPS Bound to Selective Inhibitor CML-07-119
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-1 |
| Synchrotron site | SSRL |
| Beamline | BL12-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-24 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.413, 116.167, 214.406 |
| Unit cell angles | 90.00, 99.27, 90.00 |
Refinement procedure
| Resolution | 106.027 - 2.641 |
| Rwork | 0.209 |
| R-free | 0.24730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.610 |
| Data reduction software | DIALS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.105)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 106.030 | 3.260 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Rmerge | 0.167 | 0.483 |
| Rmeas | 0.180 | 0.524 |
| Rpim | 0.067 | 0.202 |
| Number of reflections | 54508 | 5073 |
| <I/σ(I)> | 4.3 | 1.6 |
| Completeness [%] | 45.6 | 9.1 |
| Redundancy | 6.9 | 6.5 |
| CC(1/2) | 0.996 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293.15 | 100 mM Tris-HCl pH 8.0, 42% 2-Methyl-2,4-pentanediol |
