7BKS

100K endothiapepsin structure obtained in presence of 40 mM DMSO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.245, 73.013, 52.918
Unit cell angles	90.00, 109.91, 90.00

Refinement procedure

Resolution	49.750 - 1.240
R-factor	0.1435
Rwork	0.143
R-free	0.15580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rsv
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.750	1.280
High resolution limit [Å]	1.240	1.240
Rpim	0.019	0.510
Number of reflections	69576	1320
<I/σ(I)>	20.35	1.42
Completeness [%]	76.1	14.46
Redundancy	6.3
CC(1/2)	0.990	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100 mM ammonium acetate, 100 mM sodium acetate pH 4.6 and 26 to 30% PEG 4000