5UV5

Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2015-10-16
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 1
Unit cell lengths	68.990, 88.670, 108.860
Unit cell angles	105.53, 93.41, 110.13

Refinement procedure

Resolution	62.430 - 3.000
R-factor	0.2347
Rwork	0.232
R-free	0.28730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j1e
RMSD bond length	0.009
RMSD bond angle	0.655
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.430	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.090	0.622
Rmeas	0.096	0.674
Rpim	0.036	0.256
Total number of observations	331908
Number of reflections	45121
<I/σ(I)>	18.3
Completeness [%]	98.0	97.1
Redundancy	7.4	6.9
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	291	PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, TRIS