6M3Q

Crystal structure of AnkB/beta4-spectrin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97799
Spacegroup name	P 21 21 21
Unit cell lengths	70.900, 110.485, 131.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.357 - 3.436
R-factor	0.2548
Rwork	0.252
R-free	0.30710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d8o 3kbt
RMSD bond length	0.005
RMSD bond angle	1.064
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.460
High resolution limit [Å]	3.400	9.210	3.400
Rmerge	0.255	0.047	0.767
Rmeas	0.277	0.051	0.835
Rpim	0.106	0.020	0.325
Total number of observations	94782
Number of reflections	14141	788	686
<I/σ(I)>	4.4
Completeness [%]	99.5	98.1	98.4
Redundancy	6.7	6.3	6.2
CC(1/2)		0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	289	25% w/v pentaerythritol propoxylate 629 (17/8 PO/OH), 50 mM magnesium chloride and 0.1 M HEPES, pH 7.5