8QHE

Crystal structure IR-09

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.969
Spacegroup name	P 21 21 2
Unit cell lengths	79.255, 101.104, 36.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.890 - 1.600
R-factor	0.1834
Rwork	0.182
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.692
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.890	1.657
High resolution limit [Å]	1.600	1.600
Rpim	0.025	0.702
Number of reflections	39488	3920
<I/σ(I)>	12.24	1.16
Completeness [%]	99.8	99.16
Redundancy	12.4	11.9
CC(1/2)	0.998	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Magnesium chloride hexahydrate 0.1 M Tris 8.5 20 % w/v PEG 8000