7NUZ

Proteinase K structure at atomic resolution from crystals grown in agarose gel

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 43 21 2
Unit cell lengths	67.829, 67.829, 106.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 1.090
R-factor	0.1717
Rwork	0.171
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v8b
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.960	47.960	1.110
High resolution limit [Å]	1.090	5.970	1.090
Rmerge	0.067	0.040	0.498
Rmeas	0.071	0.043	0.531
Rpim	0.023	0.016	0.180
Total number of observations	930710	7229	41402
Number of reflections	103912	769	4984
<I/σ(I)>	15.4	37	4
Completeness [%]	99.7	99.6	99.1
Redundancy	9	9.4	8.3
CC(1/2)	0.987	0.861	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	293.5	0.5 M NaNO3, 0.025 M Na citrate (pH 6.5)