5HRZ

Computationally Designed Trimer 1na0C3_3

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	2013-08-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	83.570, 83.570, 141.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.480 - 2.150
R-factor	0.1821
Rwork	0.180
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model based on 1NA0
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.480	9.600	2.220
High resolution limit [Å]	2.150	6.790	2.150
Rmerge	0.066	0.034	0.675
Number of reflections	10656
<I/σ(I)>	20.88	47.21	3.3
Completeness [%]	99.7	100	97.8
Redundancy	9.6		9.2
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.4 M sodium malonate pH 7.0