4U0E

Hexameric HIV-1 CA in complex with PF3450074

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	2013-10-30
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 6
Unit cell lengths	91.210, 91.210, 56.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.990 - 2.043
R-factor	0.1999
Rwork	0.198
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h47
RMSD bond length	0.005
RMSD bond angle	0.924
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.990	45.868	2.140
High resolution limit [Å]	2.043	6.430	2.030
Rmerge		0.046	0.843
Rmeas	0.203
Rpim	0.083	0.020	0.387
Total number of observations	101377	3353	12173
Number of reflections	17035
<I/σ(I)>	7.7	24.1	2
Completeness [%]	98.1	99.7	87
Redundancy	6	5.8	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.2 M magnesium chloride, 8% w/v PEG 20K, 8% v/v PEG 550 MME, 0.1 M TRIS pH 8.5, 3% w/v 1,5-diaminopentane dihydrochloride