5RWB

INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434899

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	2019-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91589
Spacegroup name	P 21 21 21
Unit cell lengths	62.496, 79.280, 89.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.270 - 1.250
R-factor	0.1807
Rwork	0.179
R-free	0.20680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6xy7
RMSD bond length	0.009
RMSD bond angle	1.567
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.270	59.270	1.320
High resolution limit [Å]	1.250	3.960	1.250
Rmerge	0.082	0.023	1.940
Rmeas	0.089	0.025	2.170
Rpim	0.035	0.010	0.954
Total number of observations	765470	26389	88731
Number of reflections	122352
<I/σ(I)>	10.9	58.1	0.7
Completeness [%]	99.9	99.9	99.8
Redundancy	6.3	6.3	5
CC(1/2)	0.999	0.999	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	30 mM sodium nitrate, 30 mM dibasic sodium phosphate, 30 mM ammonium sulfate, 100 mM MES/imidazole, pH 6.5, 20% PEG500 MME, 10% PEG20000