7QLN

rsKiiro pump probe structure by TR-SFX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-02-02
Detector	CS-PAD CXI-1
Wavelength(s)	1.305
Spacegroup name	P 21 21 21
Unit cell lengths	39.340, 74.010, 78.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.990 - 1.500
R-factor	0.34352
Rwork	0.342
R-free	0.36425
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oqe
RMSD bond length	0.011
RMSD bond angle	1.733
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.000	1.340
High resolution limit [Å]	1.310	1.310
Number of reflections	51252	172
<I/σ(I)>	4.566
Completeness [%]	100.0
Redundancy	157
CC(1/2)	0.990	0.050

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	0.2 M LITHIUM SULFATE 0.1 M TRIS-CL PH 8.5 23-30% PEG 3350