6PAK

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	2018-06-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	74.247, 80.475, 86.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.216 - 1.980
R-factor	0.2417
Rwork	0.239
R-free	0.28640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6o44
RMSD bond length	0.004
RMSD bond angle	0.684
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3219: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.280	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.214	1.338
Number of reflections	36622	2553
<I/σ(I)>	6.3	1.1
Completeness [%]	99.8	99.8
Redundancy	5.7	5.4
CC(1/2)	0.994	0.501

Crystallization Conditions

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