4E91

Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	65.783, 65.783, 143.323
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.606 - 1.700
R-factor	0.2208
Rwork	0.220
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.063	0.370
Number of reflections	39464
<I/σ(I)>	14.7
Completeness [%]	97.7	99.5
Redundancy	8.4	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	284	0.7M Na/K tartrate, 0.1M bis-tris pH7.0, 0.2M NaI, 16% glyerol, VAPOR DIFFUSION, HANGING DROP, temperature 284K