6QGC
PETase from Ideonella sakaiensis without 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 | 2017-07-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9799 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.121, 78.769, 140.121 |
| Unit cell angles | 90.00, 92.56, 90.00 |
Refinement procedure
| Resolution | 48.730 - 2.000 |
| R-factor | 0.21578 |
| Rwork | 0.213 |
| R-free | 0.26091 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cg1 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.817 |
| Data reduction software | XDS (Jun 1, 2017) |
| Data scaling software | XDS (Jun 1, 2017) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.120 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmeas | 0.151 | 0.838 |
| Number of reflections | 73090 | 11574 |
| <I/σ(I)> | 8.4 | 1.6 |
| Completeness [%] | 97.1 | 95.3 |
| Redundancy | 4.2 | 3.6 |
| CC(1/2) | 0.991 | 0.620 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 1 ul protein (10 mg/ml, 20 mM TRIS pH 7.5, 150 mM NaCl) + 1 ul reservoir (0.1 M sodium citrate or sodium acetate pH 5.0, 15% (v/v) PEG8000, 0.5 M lithium sulfate) |
