5HRY

Computationally Designed Cyclic Dimer ank3C2_1

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	2013-08-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	106.350, 106.180, 106.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.240 - 2.000
R-factor	0.219
Rwork	0.216
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model based on 4GMR
RMSD bond length	0.009
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.240		2.070
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.062	0.029	0.477
Number of reflections	77138
<I/σ(I)>	11.63	35.53	2.24
Completeness [%]	93.6	80.8	95
Redundancy	3.9		3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM Tris pH 8.5, 200 mM MgCl2, 30% (v/v) PEG 400