7NUY

New polymorhp of proteinase K obtained by free interface diffusion technique

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	38.500, 70.960, 78.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.720 - 1.650
R-factor	0.1746
Rwork	0.172
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nuz
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.750	78.750	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.124	0.044	0.504
Rmeas	0.144	0.051	0.579
Rpim	0.071	0.024	0.277
Total number of observations	95142
Number of reflections	23985	187	1065
<I/σ(I)>	7.4
Completeness [%]	90.2	94.9	81.6
Redundancy	4	4	4.2
CC(1/2)	0.942	0.995	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8	293.5	Free interface diffusion: 1.8 M (NH4)2SO4, 0.1 M Tris pH 8.0