8T5A

HIV-1 Integrase Catalytic Core Domain (CCD) F185H/Y99H/A128T Mutant Complexed with STP03-0404

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-16
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	71.847, 71.847, 66.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.280 - 1.930
R-factor	0.2519
Rwork	0.250
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8s9q
RMSD bond length	0.016
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.280	2.003
High resolution limit [Å]	1.930	1.930
Rmerge	0.081	0.305
Rmeas	0.114	0.305
Rpim	0.081	0.305
Number of reflections	10546	39
<I/σ(I)>	7.97	1.64
Completeness [%]	69.8	2.63
Redundancy	2
CC(1/2)	0.993	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M (NH4)2SO4, 0.1 M sodium cacodylate (pH = 6.5), 10% PEG 8000, 5 mM DTT