6KG2
Human MTHFD2 in complex with Compound 18
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 | 2015-11-10 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 65 |
| Unit cell lengths | 116.992, 116.992, 112.869 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 2.250 |
| R-factor | 0.1953 |
| Rwork | 0.193 |
| R-free | 0.24970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.677 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.220 | 46.220 | 2.310 |
| High resolution limit [Å] | 2.250 | 9.810 | 2.250 |
| Rmerge | 0.042 | 0.018 | 0.643 |
| Rmeas | 0.049 | 0.021 | 0.774 |
| Rpim | 0.026 | 0.011 | 0.424 |
| Total number of observations | 142436 | 1705 | 10203 |
| Number of reflections | 41534 | 518 | 3188 |
| <I/σ(I)> | 8.1 | 31.7 | 0.6 |
| Completeness [%] | 99.9 | 98.6 | 99.8 |
| Redundancy | 3.4 | 3.3 | 3.2 |
| CC(1/2) | 0.999 | 0.999 | 0.730 |
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, 10 MM SPERMIDINE |
