3U3B

Crystal Structure of Computationally Redesigned Four-Helix Bundle

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97941
Spacegroup name	P 1
Unit cell lengths	27.564, 43.958, 47.680
Unit cell angles	63.89, 80.03, 87.02

Refinement procedure

Resolution	39.458 - 1.854
R-factor	0.1779
Rwork	0.176
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally-designed four helix bundle protein
RMSD bond length	0.011
RMSD bond angle	1.068
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.460	1.870
High resolution limit [Å]	1.850	1.850
Rmerge	0.047	0.394
Number of reflections	16212
<I/σ(I)>	25	1.8
Completeness [%]	96.9	94.7
Redundancy	2.3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	Mix 0.5 microliters of protein (20 mg/ml DRNN in 100 mM Ammonium Acetate) with 0.5 microliters of crystallization solution (0.2 M Magnesium Acetate, 20 % PEG 3350), pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K