6N7Y
Crystal structure of human FPPS in complex with an allosteric inhibitor MIT-01-102
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 | 2017-06-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97949 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 111.240, 111.240, 77.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.660 - 2.000 |
R-factor | 0.17544 |
Rwork | 0.174 |
R-free | 0.20244 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4xqr |
RMSD bond length | 0.015 |
RMSD bond angle | 1.733 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.660 | 2.040 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.047 | 1.385 |
Rmeas | 0.049 | 1.447 |
Rpim | 0.014 | 0.415 |
Number of reflections | 33209 | 1628 |
<I/σ(I)> | 23.2 | 1.9 |
Completeness [%] | 99.8 | 99.3 |
Redundancy | 13 | 11.9 |
CC(1/2) | 0.999 | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 1.6 M Ammonium phosphate, 20% glycerol, 0.08 M TrisHCl |