7A0Q
Crystal structure of kievitone hydratase from Nectria haematococca (C2 SG)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-08 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0396 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 121.327, 70.201, 51.260 |
Unit cell angles | 90.00, 103.55, 90.00 |
Refinement procedure
Resolution | 43.410 - 1.500 |
R-factor | 0.1802 |
Rwork | 0.179 |
R-free | 0.20810 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.006 |
RMSD bond angle | 0.826 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | AutoSol |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.410 | 1.554 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.056 | 0.707 |
Rmeas | 0.067 | 0.894 |
Rpim | 0.036 | 0.537 |
Number of reflections | 63441 | 4943 |
<I/σ(I)> | 12.17 | |
Completeness [%] | 94.8 | 74 |
Redundancy | 3.2 | |
CC(1/2) | 0.998 | 0.602 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | Morpheus 1-2 (0.06 M Divalents: 0.3M Magnesium chloride hexahydrate; 0.3M Calcium chloride dehydrate; 0.1 M Buffer System 1: 1.0M Imidazole; MES monohydrate pH 6.5, 50% v/v Precipitant Mix 2: 40% v/v Ethylene glycol; 20% w/v PEG 8000) protein conc. 13-28mg/ml |