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