9DTD

Crystal Structure of C2-01018

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97926
Spacegroup name	P 32 2 1
Unit cell lengths	69.309, 69.309, 49.413
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.020 - 3.100
R-factor	0.2616
Rwork	0.258
R-free	0.31590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.573
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.020	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.287	0.723
Rpim	0.142	0.359
Number of reflections	4715	9371
<I/σ(I)>	3.58	1.37
Completeness [%]	97.5	96.94
Redundancy	5	5.2
CC(1/2)	0.968	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES-NaOH pH 6.5