7PT0
SCO3201 with putative ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.128, 79.877, 96.868 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.480 - 1.890 |
| R-factor | 0.2043 |
| Rwork | 0.204 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cgr |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.600 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.600 | 2.000 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmeas | 0.040 | 1.480 |
| Number of reflections | 34934 | 5288 |
| <I/σ(I)> | 20.7 | 1.1 |
| Completeness [%] | 99.0 | 94.1 |
| Redundancy | 6.3 | 5.5 |
| CC(1/2) | 1.000 | 0.530 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | analog to PDB entry 4CGR: 40 mg/mL SCO3201 against (0.1 M (NH4)H2PO4, 0.1 M TRIS/HCl pH 5.0) |
