6AXV

Structure of the T58S/T107I/P122A mutant of the 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	2016-12-01
Detector	RDI CMOS_8M
Wavelength(s)	1.000031
Spacegroup name	P 6
Unit cell lengths	92.998, 92.998, 57.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.499 - 2.770
R-factor	0.2312
Rwork	0.228
R-free	0.27850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xfx
RMSD bond length	0.003
RMSD bond angle	0.573
Data reduction software	Aimless (0.5.32)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.11.1-2575_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.500	46.500	2.920
High resolution limit [Å]	2.770	8.750	2.770
Rmerge	0.104	0.035	0.932
Rmeas	0.110	0.037	0.995
Rpim	0.034	0.012	0.341
Total number of observations	72267
Number of reflections	7089	253	921
<I/σ(I)>	19.1
Completeness [%]	95.9	98.7	86.5
Redundancy	10.2	10.3	7.8
CC(1/2)	0.998	0.998	0.714

Crystallization Conditions

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