5SBU

CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z839988838

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	2021-05-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 1 21 1
Unit cell lengths	30.860, 81.537, 32.053
Unit cell angles	90.00, 117.68, 90.00

Refinement procedure

Resolution	15.160 - 1.044
R-factor	0.1641
Rwork	0.163
R-free	0.17930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jcp
RMSD bond length	0.010
RMSD bond angle	1.180
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]	28.386	28.386	1.100
High resolution limit [Å]	1.044	3.065	1.044
Rmeas	0.064	0.054	0.357
Rpim	0.035	0.029	0.251
Total number of observations	154624	8933	4344
Number of reflections	52305
<I/σ(I)>	11.5	23.4	2.3
Completeness [%]	82.6	97.7	32.2
Redundancy	3	3.4	1.7
CC(1/2)	0.998	0.997	0.840

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