7A0T

Crystal structure of kievitone hydratase from Nectria haematococca (P21 SG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	51.430, 79.790, 103.180
Unit cell angles	90.00, 100.68, 90.00

Refinement procedure

Resolution	49.000 - 2.000
R-factor	0.1778
Rwork	0.176
R-free	0.20950
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.071
High resolution limit [Å]	2.000	2.000
Rmerge	0.098	0.635
Rmeas	0.110	0.741
Rpim	0.048	0.373
Number of reflections	55149	5469
<I/σ(I)>	11.53
Completeness [%]	99.3	98.6
Redundancy	5.1	3.5
CC(1/2)	0.998	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	JCSG+ 2-31 (0.1 M Succinic acid, 15% w/v PEG 3350)