4XFZ

Structure of the native full-length HIV-1 capsid protein in complex with PF-3450074 (PF74)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2014-07-30
Detector	RDI CMOS_8M
Wavelength(s)	1.00012
Spacegroup name	P 6
Unit cell lengths	92.181, 92.181, 56.976
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 2.700
R-factor	0.2115
Rwork	0.210
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xfx
RMSD bond length	0.012
RMSD bond angle	1.450
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.380	46.380	2.830
High resolution limit [Å]	2.700	8.940	2.700
Rmerge	0.080	0.032	1.682
Rpim	0.025	0.011	0.535
Total number of observations	85991	2252	10420
Number of reflections	7709
<I/σ(I)>	24.4	74.2	1.8
Completeness [%]	99.5	99.2	96.5
Redundancy	11.2	9.9	10.7
CC(1/2)	0.999	0.999	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG3350, NaI, Sodium cacodylate