6O44

Insight into subtilisin E-S7 cleavage pattern based on crystal structure and hydrolysates peptide analysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	74.177, 80.123, 87.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.162 - 1.830
R-factor	0.1885
Rwork	0.187
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sub
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3247: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.162	1.900
High resolution limit [Å]	1.830	1.830
Rmerge		1.570
Rmeas		1.760
Rpim		0.770
Number of reflections	46392	4571
<I/σ(I)>	6.62	1.13
Completeness [%]	98.9	99.13
Redundancy	5.2	4.9
CC(1/2)	0.994	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	ammonium sulfate, PEG 4,000, Tris-HCl (pH 8.0).