6CBU

Crystal structure of C4S3: 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	2016-12-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97817
Spacegroup name	P 21 21 21
Unit cell lengths	26.069, 57.606, 62.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 1.200
R-factor	0.1435
Rwork	0.143
R-free	0.15320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2W4C Human common-type acylphosphatase variant A99
RMSD bond length	0.006
RMSD bond angle	1.198
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.056	0.047	0.130
Rmeas	0.059	0.049	0.135
Rpim	0.016	0.013	0.036
Total number of observations	424714
Number of reflections	30098	1689	1454
<I/σ(I)>	18.9
Completeness [%]	98.4	99.8	96.7
Redundancy	14.1	12.6	13.9
CC(1/2)		0.998	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	30% PEG 3350, 200 mM Bis-tris, pH 6.5, 200 mM LiSO4