9LD9

Crystal structure of LSSmOrange under room temperature at pH 8.0, 250ps after pump laser, refined against 8.33 times extrapolated structure factor

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 - 2.000
R-factor	0.3043
Rwork	0.300
R-free	0.37830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q7r
RMSD bond length	0.003
RMSD bond angle	0.651
Data reduction software	CrystFEL
Data scaling software	Xtrapol8
Phasing software	PHASER
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.220	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	16473	799
<I/σ(I)>	8.25	2.69
Completeness [%]	100.0
Redundancy	537.5
CC(1/2)	0.989	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8	293	0.1 M Tris-HCl pH 8.0, 28% (w/v) PEG 3350, 0.6 M NaCl