8SOV

Proteinase K Multiconformer Model at 353K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	353
Detector technology	PIXEL
Collection date	2019-06-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03316
Spacegroup name	P 43 21 2
Unit cell lengths	68.361, 68.361, 104.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.470 - 1.291
R-factor	0.1318
Rwork	0.131
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.694
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.470	1.337
High resolution limit [Å]	1.291	1.291
Number of reflections	62442	5564
<I/σ(I)>	13.98	0.87
Completeness [%]	98.8	90.59
Redundancy	7.1	6.3
CC(1/2)	0.999	0.333

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Proteinase K was dissolved at pH 7.5 to 30 mg/mL in a 50 mM TRIS buffer. The protein was crystallized using a hanging drop setup on a 24 well VDX plate with sealant and 22 mm thick siliconized circle cover slides by mixing equal amounts of protein solution with 1.2 M ammonium sulfate.