8SQV

Proteinase K Multiconformer Model at 333K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	333
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	68.068, 68.068, 103.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.210 - 1.220
R-factor	0.1325
Rwork	0.132
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.036
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]	35.210	1.264
High resolution limit [Å]	1.220	1.220
Number of reflections	72388	5444
<I/σ(I)>	11.29	0.76
Completeness [%]	94.2	76.1
Redundancy	7.1	6.7
CC(1/2)	0.999	0.305

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 ammonium sulfate.