8A1P

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	53.555, 65.210, 69.673
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	52.710 - 1.800
R-factor	0.1827
Rwork	0.181
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t6e 4o55
RMSD bond length	0.004
RMSD bond angle	0.623
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.210	65.250	1.830
High resolution limit [Å]	1.800	4.890	1.800
Rmeas	0.042	0.031	1.238
Rpim	0.009	0.007	0.269
Number of reflections	43655	2280	2165
<I/σ(I)>	30	142.4	0.6
Completeness [%]	99.4	100	98.77
Redundancy	20.25
CC(1/2)	1.000	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PEG 4000, ethylene glycol, magnesium chloride, calcium chloride, Tris-Bicine