9M46

Crystal structure of IQSEC2 CC domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	20.133, 69.842, 169.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.700 - 1.770
R-factor	0.2236
Rwork	0.220
R-free	0.28470
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.024
Data reduction software	HKL-2000 (v722)
Data scaling software	HKL-2000 (v722)
Phasing software	Arcimboldo
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.122	0.072	0.807
Rmeas	0.128	0.076	0.844
Rpim	0.038	0.024	0.244
Total number of observations	264809
Number of reflections	23777	1419	1130
<I/σ(I)>	4.9
Completeness [%]	96.3	99.9	93.2
Redundancy	11.1	10.8	10.4
CC(1/2)	0.984	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	289	0.1 M Sodium malonate pH 5.0, 12% w/v Polyethylene glycol 3,350