9LD8

Crystal structure of LSSmOrange under room temperature at pH 8.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	293
Detector technology	CCD
Collection date	2020-10-29
Detector	MPCCD
Wavelength(s)	1.23
Spacegroup name	P 1 21 1
Unit cell lengths	38.500, 85.900, 40.000
Unit cell angles	90.00, 110.80, 90.00

Refinement procedure

Resolution	32.280 - 1.700
R-factor	0.1651
Rwork	0.163
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q7r
RMSD bond length	0.004
RMSD bond angle	0.761
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.220	1.720
High resolution limit [Å]	1.700	1.700
Number of reflections	26773	1339
<I/σ(I)>	9.42	0.91
Completeness [%]	100.0
Redundancy	1249.8
CC(1/2)	0.995	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	0.1 M Tris-HCl pH 8.0, 28% (w/v) PEG 3350, 0.6 M NaCl