4R61

Crystal structure of a rationally designed single-chain protein mimicking a trimeric gp41 N-terminal heptad-repeat region

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96869
Spacegroup name	H 3 2
Unit cell lengths	57.956, 57.956, 257.671
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.803 - 3.100
Rwork	0.247
R-free	0.28930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xra
RMSD bond length	0.005
RMSD bond angle	0.586
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800	19.800	3.310
High resolution limit [Å]	3.100	8.770	3.100
Rmerge	0.090	0.024	0.327
Total number of observations		1430	4637
Number of reflections	3278
<I/σ(I)>	130.8	357.2	41.9
Completeness [%]	99.6	91.7	100
Redundancy	8.6	9.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	2 M sodium chloride, 0.1 M sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	2 M sodium chloride, 0.1 M sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K