4LAJ

Crystal structure of HIV-1 YU2 envelope gp120 glycoprotein in complex with CD4-mimetic miniprotein, M48U1, and llama single-domain, broadly neutralizing, co-receptor binding site antibody, JM4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	200
Detector technology	CCD
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	96.772, 86.221, 144.848
Unit cell angles	90.00, 102.88, 90.00

Refinement procedure

Resolution	38.800 - 2.140
R-factor	0.188
Rwork	0.185
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ROM and 4JZZ
RMSD bond length	0.005
RMSD bond angle	1.003
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.170
High resolution limit [Å]	2.140	2.140
Number of reflections	99049
<I/σ(I)>	11.4	1.2
Completeness [%]	78.0	45.1
Redundancy	4.5	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	298	PEG 3000 28% w/v, 0.2 M lithium sulfate monohydrate, 0.1M imidazole, pH 8.0, 30% w/v 6-aminohexanoic acid , VAPOR DIFFUSION, HANGING DROP, temperature 298K