5SBQ

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z44592329

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	2021-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91199
Spacegroup name	P 1 21 1
Unit cell lengths	30.731, 81.136, 31.840
Unit cell angles	90.00, 117.77, 90.00

Refinement procedure

Resolution	28.170 - 0.988
R-factor	0.159
Rwork	0.158
R-free	0.17100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jcp
RMSD bond length	0.010
RMSD bond angle	1.150
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]	28.174	28.174	1.061
High resolution limit [Å]	0.988	2.933	0.988
Rmeas	0.061	0.035	0.567
Rpim	0.031	0.018	0.360
Total number of observations	204147	11686	6285
Number of reflections	59052
<I/σ(I)>	11.3	37.2	1.5
Completeness [%]	86.5	98.6	39.6
Redundancy	3.5	4	2.1
CC(1/2)	0.999	0.998	0.736

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