6CFE

Crystal structure of C2S5: A computationally designed immunogen to target Carbohydrate-Occluded Epitopes on the HIV envelope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	46.883, 46.883, 140.417
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.004 - 1.994
R-factor	0.2381
Rwork	0.236
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bz4
RMSD bond length	0.004
RMSD bond angle	0.513
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.064	0.044	0.886
Rmeas	0.066	0.045	0.912
Rpim	0.015	0.011	0.209
Total number of observations	232314
Number of reflections	12904	750	656
<I/σ(I)>	13.6
Completeness [%]	99.8	99.7	98.1
Redundancy	18	18.4	16.5
CC(1/2)		0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	16% PEG 20000, 100 mM MES pH 6.5