6UPP

Radiation Damage Test of PixJ Pb state crystals

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	41.910, 61.179, 116.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.575 - 1.560
R-factor	0.1721
Rwork	0.171
R-free	0.20220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6p58
Data reduction software	DIALS (1.8.2-g5331de77-release)
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.840	38.840	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.115	0.059	0.621
Rmeas	0.138	0.071	0.740
Rpim	0.075	0.040	0.397
Total number of observations	141510	1696	10510
Number of reflections	43374	569	3117
<I/σ(I)>	4.9	11.6	1.1
Completeness [%]	99.6	98.8	98.9
Redundancy	3.3	3	3.4
CC(1/2)	0.988	0.986	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.5	298	'100mM HEPES pH 7.5, 18% PEG 3350, 200mM MgCl'