5SC7

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with POB0120

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 1 21 1
Unit cell lengths	31.209, 82.106, 32.401
Unit cell angles	90.00, 118.26, 90.00

Refinement procedure

Resolution	41.050 - 1.197
R-factor	0.1586
Rwork	0.157
R-free	0.18170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jcp
RMSD bond length	0.011
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	BUSTER (2.10.4 (20-APR-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.053	41.053	1.306
High resolution limit [Å]	1.197	3.593	1.197
Rmeas	0.064	0.033	0.466
Rpim	0.035	0.017	0.316
Total number of observations	105651	5901	2936
Number of reflections	33804
<I/σ(I)>	11.2	35.2	1.8
Completeness [%]	85.2	99.2	32.2
Redundancy	3.1	3.5	1.7
CC(1/2)	0.999	0.999	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	200mM ammonium sulphate, 100mM MES, 24% PEG 5,000 MME