7QLL

rsKiiro Thermal annealing at 290K of 200K Cis intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.72932
Spacegroup name	P 21 21 21
Unit cell lengths	38.671, 73.803, 78.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.703 - 1.324
Rwork	0.170
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oq9
RMSD bond length	0.013
RMSD bond angle	1.844
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.703	1.400
High resolution limit [Å]	1.324	1.336
Rmerge	0.087
Rpim	0.026
Number of reflections	44562	2224
<I/σ(I)>	15.7	1.2
Completeness [%]	86.3
Redundancy	15.7
CC(1/2)	0.999	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.4	293	0.2 M LITHIUM SULFATE 0.1 M TRIS-CL PH 8.5 23-30% PEG 3350,