6NZ1
Crystal structure of computationally designed protein XXA_GVDQ
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-16 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.1111 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.647, 76.747, 91.946 |
| Unit cell angles | 90.00, 106.06, 90.00 |
Refinement procedure
| Resolution | 88.356 - 1.900 |
| R-factor | 0.1925 |
| Rwork | 0.185 |
| R-free | 0.21590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Rosetta model |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.360 | 1.810 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.174 | |
| Rmeas | 0.190 | |
| Rpim | 0.074 | |
| Number of reflections | 68147 | 6108 |
| <I/σ(I)> | 6.2 | 0.5 |
| Completeness [%] | 98.7 | 89.18 |
| Redundancy | 6.6 | |
| CC(1/2) | 0.336 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291.15 | 10% w/v PEG 4000, 20% v/v glycerol, 0.03 M of each divalent cation (magnesium chloride, calcium chloride), 0.1 M MES/imidazole pH 6.5 |
