5V7I
Crystal structure of homo sapiens serine hydroxymethyltransferase 2 (mitochondrial) (SHMT2), in complex with glycine, PLP and folate-competitive pyrazolopyran inhibitor: 6-amino-4-isopropyl-3-methyl-4-(3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 160.140, 160.140, 210.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 80.000 - 2.470 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.23752 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pvf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.238 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 83.740 |
| High resolution limit [Å] | 2.470 |
| Number of reflections | 57441 |
| <I/σ(I)> | 18.04 |
| Completeness [%] | 100.0 |
| Redundancy | 10.91 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.1 M TRIS ph 8.5, 17% (w/v) PEG 20000 |
