5SC2

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z190780124

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	2021-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 1 21 1
Unit cell lengths	30.797, 82.063, 32.196
Unit cell angles	90.00, 117.70, 90.00

Refinement procedure

Resolution	28.510 - 1.208
R-factor	0.1559
Rwork	0.154
R-free	0.18460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jcp
RMSD bond length	0.010
RMSD bond angle	1.110
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]	28.506	28.506	1.303
High resolution limit [Å]	1.208	3.696	1.208
Rmeas	0.058	0.038	0.617
Rpim	0.031	0.020	0.349
Total number of observations	104481	5408	4098
Number of reflections	30235
<I/σ(I)>	13.9	33.6	1.9
Completeness [%]	75.8	97.7	23.8
Redundancy	3.5	3.6	2.7
CC(1/2)	0.998	0.997	0.714

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