6C57
Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in complex with bisphosphonate inhibitor FV0109
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-10-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.38052 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 185.450, 185.450, 114.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 97.240 - 3.500 |
| R-factor | 0.20085 |
| Rwork | 0.198 |
| R-free | 0.25221 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q80 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.001 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.240 | 3.590 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.051 | 1.271 |
| Rpim | 0.015 | 0.385 |
| Number of reflections | 12861 | 940 |
| <I/σ(I)> | 26.9 | 2.1 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 12.9 | 12.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 1.7 M ammonium sulfate, 4.25% isopropanol, 15% glycerol |
