8USY

HIV-1 Integrase F185H N222K Complexed with Allosteric Inhibitor BI-D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 61 2 2
Unit cell lengths	106.034, 106.034, 245.808
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 4.400
Rwork	0.299
R-free	0.33920
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XDS (Feb 5, 2021)
Phasing software	PHASER (2.8.3)
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.830	91.830	4.420
High resolution limit [Å]	4.170	12.420	4.170
Rmerge	0.093	0.036	3.870
Rmeas	0.100	0.040	4.174
Rpim	0.037
Number of reflections	6541	307	991
<I/σ(I)>	9.64
Completeness [%]	98.2
Redundancy	7.4
CC(1/2)	0.999	0.999	0.218

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294.15	30% 2-methyl-2,4--pentanediol (MPD), 0.1M sodium citrate pH 5.6