6AOC

Crystal Structure of an N-Hydroxythienopyrimidine-2,4-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	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	70.370, 89.120, 112.730
Unit cell angles	105.72, 95.03, 110.72

Refinement procedure

Resolution	55.318 - 1.800
R-factor	0.1883
Rwork	0.186
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kfb
RMSD bond length	0.010
RMSD bond angle	0.983
Data reduction software	XDS
Data scaling software	xia2 (0.4.0.338)
Phasing software	MrBUMP
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.320	55.340	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmeas	0.062	0.038	1.812
Rpim	0.033	0.020	0.984
Total number of observations	761476	38373	34281
Number of reflections	217194	11006	10575
<I/σ(I)>	9.9	29.9	0.7
Completeness [%]	97.1	98.3	94.6
Redundancy	3.5	3.5	3.2

Crystallization Conditions

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