5ROF

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C11a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 43 21 2
Unit cell lengths	68.300, 68.300, 102.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 1.080
R-factor	0.1803
Rwork	0.180
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.817
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.870	56.870	1.100
High resolution limit [Å]	1.080	5.910	1.080
Total number of observations	86399	760	627
Number of reflections	86399	760	627
<I/σ(I)>	8.6	24.5	1.4
Completeness [%]	82.6	100	12.4
Redundancy	1	1	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	290	1.2M ammonium sulfate, 0.1M Tris-HCl, pH 8.0