5XHZ

Crystal Structure Analysis of CIN85-SH3B in complex with ARAP1-P2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 43
Unit cell lengths	66.162, 66.162, 34.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.270 - 1.319
R-factor	0.1641
Rwork	0.163
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u23
RMSD bond length	0.005
RMSD bond angle	0.811
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.340
High resolution limit [Å]	1.319	3.580	1.320
Rmerge	0.081	0.048	0.698
Rmeas	0.085	0.051	0.741
Rpim	0.027	0.016	0.248
Number of reflections	34450
<I/σ(I)>	3.2
Completeness [%]	96.0	72.2	97.4
Redundancy	9.3	9.3	8.7
CC(1/2)		0.998	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	289	0.2M Sodium acetate trihydrate, 0.1M TRIS hydrochloride pH 8.5, 30% w/v Polyethylene glycol 4000