6R2G

Crystal structure of a single-chain protein mimetic of the gp41 NHR trimer in complex with the synthetic CHR peptide C34

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	27.201, 69.664, 95.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.852 - 1.900
R-factor	0.1923
Rwork	0.190
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r61
RMSD bond length	0.012
RMSD bond angle	1.162
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	19.850	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.059	0.021	1.103
Rmeas	0.066	0.024	1.226
Rpim	0.029	0.011	0.528
Number of reflections	15041	161	1014
<I/σ(I)>	12.9
Completeness [%]	99.8	90.5	100
Redundancy	5.1	3.8	5.2
CC(1/2)	0.999	1.000	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20% PEG 4000, 100 mM MES