5HS0

Computationally Designed Cyclic Tetramer ank1C4_7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 65 2 2
Unit cell lengths	110.450, 110.450, 182.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.750 - 2.400
R-factor	0.1825
Rwork	0.180
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model based on 4GPM
RMSD bond length	0.004
RMSD bond angle	0.762
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.750	10.730	2.470
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.075	0.038	0.677
Number of reflections	26424
<I/σ(I)>	17.6	36.16	3
Completeness [%]	99.8	99	100
Redundancy	9.4		10
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	100 mM Sodium Acetate pH 4.6, 2.0 M AmSO4