6THS

High resolution crystal structure of Leaf-branch cutinase S165A variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97907
Spacegroup name	P 63
Unit cell lengths	109.604, 109.604, 35.287
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.510 - 1.100
R-factor	0.1377
Rwork	0.136
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eb0
RMSD bond length	0.015
RMSD bond angle	1.764
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.510	47.510	1.160
High resolution limit [Å]	1.100	3.290	1.100
Rmerge	0.067	0.041	0.585
Rmeas	0.070	0.043	0.611
Number of reflections	98700	3864	15516
<I/σ(I)>	18.06	54.79	3.27
Completeness [%]	99.6	99.9	97.5
Redundancy	12.711	12.939	11.913
CC(1/2)	0.999	0.999	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	285	0.1 M Bicine pH 9.0, 2% Dioxane, 12% PEG 20000