6JID
Human MTHFD2 in complex with Compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 65 |
Unit cell lengths | 116.480, 116.480, 113.210 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 2.500 |
R-factor | 0.2027 |
Rwork | 0.200 |
R-free | 0.25970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dia |
RMSD bond length | 0.007 |
RMSD bond angle | 1.685 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 2.570 |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.040 | 0.018 | 0.470 |
Rmeas | 0.045 | 0.020 | 0.523 |
Total number of observations | 153418 | ||
Number of reflections | 30155 | 352 | 2214 |
<I/σ(I)> | 20.61 | 54.12 | 2.88 |
Completeness [%] | 99.9 | 98.6 | 99.9 |
Redundancy | 5.088 | 4.847 | 5.203 |
CC(1/2) | 1.000 | 0.999 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 28% i-PrOH, 0.1M bis-Tris, pH 6.5, 3% PEG 200, 10mM spermidine |