6J43

Proteinase K determined by PAL-XFEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	291
Detector technology	CCD
Collection date	2018-10-30
Detector	RAYONIX MX225-HS
Wavelength(s)	1.28
Spacegroup name	P 43 21 2
Unit cell lengths	68.540, 68.540, 108.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.495 - 1.850
R-factor	0.1983
Rwork	0.196
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b5l
RMSD bond length	0.006
RMSD bond angle	0.764
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	42177
<I/σ(I)>	9.4
Completeness [%]	100.0
Redundancy	6337
CC(1/2)	0.994	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	0.25 M sodium nitrate, 0.05 M calcium chloride, 0.1 M MES (pH 6.5)