9K0L

crystal structure Rtks of F222

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97921
Spacegroup name	F 2 2 2
Unit cell lengths	150.440, 150.810, 228.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.490 - 2.460
R-factor	0.2079
Rwork	0.206
R-free	0.23980
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.490	2.520
High resolution limit [Å]	2.460	2.460
Rpim	0.022	0.365
Number of reflections	46961	3453
<I/σ(I)>	18.9
Completeness [%]	99.8
Redundancy	13.4
CC(1/2)	0.999	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 3350