5ROL

PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen B5a

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	67.720, 67.720, 106.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.890 - 1.220
R-factor	0.1696
Rwork	0.169
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.829
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]	47.890	47.890	1.240
High resolution limit [Å]	1.220	6.680	1.220
Total number of observations	55518	532	381
Number of reflections	55518	532	381
<I/σ(I)>	21.7	36.2	1.8
Completeness [%]	74.5	96.3	10.7
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