9WIP

Crystal structure of ADC-227 in the free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 31 2 1
Unit cell lengths	76.008, 76.008, 97.832
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.300 - 1.950
Rwork	0.202
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qd4
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (v1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.920	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.090	0.989
Number of reflections	24405	3793
<I/σ(I)>	18.7
Completeness [%]	99.6
Redundancy	19.3
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	25% PEG 3350, and 0.1 M HEPES-NaOH, pH 7.0