8S9Q

HIV-1 Integrase Catalytic Core Domain (CCD) F185H 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	2021-12-22
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.514
Spacegroup name	P 31 2 1
Unit cell lengths	71.991, 71.991, 65.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.590 - 2.260
R-factor	0.2588
Rwork	0.255
R-free	0.29310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nuj
RMSD bond length	0.002
RMSD bond angle	0.399
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.590	2.341
High resolution limit [Å]	2.260	2.260
Rmeas	0.294
Rpim	0.059	0.532
Number of reflections	9580	941
<I/σ(I)>	8.67	0.82
Completeness [%]	99.9	100
Redundancy	20	14.3
CC(1/2)	0.997	0.506

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