7XB9
Phosphoglycerate mutase 1 complexed with a covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-11-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97915 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.757, 69.949, 170.237 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.020 - 1.580 |
R-factor | 0.1755 |
Rwork | 0.174 |
R-free | 0.19630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gpi |
Data scaling software | HKL-3000 |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.640 |
High resolution limit [Å] | 1.580 | 3.400 | 1.580 |
Rmerge | 0.089 | 0.044 | 0.750 |
Rmeas | 0.093 | 0.046 | 0.781 |
Rpim | 0.026 | 0.013 | 0.218 |
Total number of observations | 936687 | ||
Number of reflections | 73968 | 7777 | 7295 |
<I/σ(I)> | 5.1 | ||
Completeness [%] | 99.4 | 98.7 | 99.6 |
Redundancy | 12.7 | 12.2 | 12.3 |
CC(1/2) | 0.999 | 0.879 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | PEG3350, 100mM MES 6.0 |