5SC3

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z422471910

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	30.890, 82.054, 32.255
Unit cell angles	90.00, 117.64, 90.00

Refinement procedure

Resolution	41.030 - 1.240
R-factor	0.1484
Rwork	0.147
R-free	0.17200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jcp
RMSD bond length	0.010
RMSD bond angle	1.130
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]	41.027	41.027	1.321
High resolution limit [Å]	1.240	3.707	1.240
Rmeas	0.072	0.052	0.483
Rpim	0.038	0.028	0.275
Total number of observations	103043	5376	4027
Number of reflections	30430
<I/σ(I)>	7.7	17	1.8
Completeness [%]	80.7	98.5	29.7
Redundancy	3.4	3.5	2.6
CC(1/2)	0.998	0.997	0.801

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