7LPU

X-ray radiation damage series on Proteinase K at 277K, multi-conformer model, dataset 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	277
Detector technology	PIXEL
Collection date	2018-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88557
Spacegroup name	P 43 21 2
Unit cell lengths	67.820, 67.820, 101.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.910 - 1.020
R-factor	0.1199
Rwork	0.119
R-free	0.13780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
RMSD bond length	0.007
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.910	1.040
High resolution limit [Å]	1.020	1.020
Rmerge	0.098	1.720
Rpim	0.038	0.862
Number of reflections	120801	5794
<I/σ(I)>	8.5	0.9
Completeness [%]	99.9	98.3
Redundancy	6.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Proteinase K was dissolved in 10 mM Calcium Chloride, 50 mM Tris pH 7.5 at a final concentration of 30 mg/ml. 1-2 microliters of this protein solution was mixed with an equivalent volume of precipitant solution (1.0 M Ammonium Sulfate).