7MKC

N74D mutant of the HIV-1 capsid protein in complex with PF-3450074 (PF74)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03317
Spacegroup name	P 6
Unit cell lengths	90.358, 90.358, 55.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.380 - 2.650
R-factor	0.1858
Rwork	0.183
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xfx
RMSD bond length	0.019
RMSD bond angle	1.960
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.380	45.380	2.780
High resolution limit [Å]	2.650	8.780	2.650
Rmerge	0.092	0.043	0.774
Rmeas	0.101	0.047	0.858
Rpim	0.041	0.019	0.359
Total number of observations	41748	1120	5269
Number of reflections	7562	220	985
<I/σ(I)>	11.2	31.1	2
Completeness [%]	98.5	97.2	96.8
Redundancy	5.5	5.1	5.3
CC(1/2)	0.998	0.999	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 3350, NaI, Sodium Cacodylate, Glycerol