7WCE

Crystal structure of HIV-1 integrase catalytic core domain in complex with (2S)-2-(tert-Butoxy)-2-(10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-(methylsulfonyl)-5,6-dihydrophenanthridin-3-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-12-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5
Spacegroup name	P 31 2 1
Unit cell lengths	72.401, 72.401, 65.776
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.692 - 1.850
R-factor	0.1936
Rwork	0.193
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lpt
RMSD bond length	0.004
RMSD bond angle	0.962
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (v1.11.1-2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.045	0.033	0.428
Rmeas	0.050	0.036	0.467
Rpim	0.020	0.015	0.185
Total number of observations	110157
Number of reflections	17409	946	858
<I/σ(I)>	23.1
Completeness [%]	99.8	98.3	99.3
Redundancy	6.3	5.8	6.1
CC(1/2)		0.998	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1 M Sodium cacodylate pH 6.5, 0.23 M Ammonium sulfate, 6% PEG 8000, 5 mM DTT