8W6K

in situ room temperature Laue crystallography

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL03HB
Synchrotron site	SSRF
Beamline	BL03HB
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-06-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.6 - 1.7
Spacegroup name	P 43 21 2
Unit cell lengths	78.560, 78.560, 37.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.990 - 2.000
R-factor	0.2186
Rwork	0.209
R-free	0.29760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.357
Data reduction software	LaueView (Lauegen)
Data scaling software	pointless
Phasing software	PHASES
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.000	16.900
High resolution limit [Å]	1.800	1.990
Rmerge	0.109	0.156
Rmeas	0.165
Number of reflections	3771	1040
<I/σ(I)>	7.3
Completeness [%]	68.0	43.7
Redundancy	1
CC(1/2)	0.582	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	sodium acetate buffer, pH 4.55, and sodium chloride