6SC3

THERMOLYSIN IN COMPLEX WITH FRAGMENT J62

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	2016-02-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	92.760, 92.760, 129.004
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.380 - 1.820
R-factor	0.1659
Rwork	0.164
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.380	1.930
High resolution limit [Å]	1.820	1.820
Number of reflections	29838	4713
<I/σ(I)>	14.7	3.48
Completeness [%]	99.5	99.6
Redundancy	8.9
CC(1/2)	0.998	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO