4XRQ

Disulfide stabilized HIV-1 CA hexamer 4mut (S41A, Q67H, V165I, L172I) in complex with PF-3450074

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-09-25
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 6
Unit cell lengths	90.350, 90.350, 56.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.120 - 1.950
R-factor	0.1906
Rwork	0.189
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h47
RMSD bond length	0.005
RMSD bond angle	0.964
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.245	39.123	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.028	0.668
Rmeas	0.083
Rpim	0.033	0.013	0.299
Total number of observations	118725	3783	16968
Number of reflections	19460
<I/σ(I)>	15.4	39.9	2.4
Completeness [%]	100.0	99.4	100
Redundancy	6.1	5.8	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.2 M potassium thiocyanate, 8% w/v PEG 20K, 8% v/v PEG 550 MME, 0.1 M TRIS pH 8.5, 3% 1,4-dioxane