6ECL

Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with 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	CCD
Collection date	2013-08-13
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	163.109, 73.409, 108.584
Unit cell angles	90.00, 100.43, 90.00

Refinement procedure

Resolution	19.768 - 2.385
R-factor	0.1872
Rwork	0.185
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.004
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.770	19.770	2.460
High resolution limit [Å]	2.380	9.540	2.380
Rmerge	0.035	0.022	0.210
Rmeas	0.041	0.026	0.253
Rpim	0.021	0.013	0.139
Total number of observations	181751
Number of reflections	49173	738	3982
<I/σ(I)>	19.7
Completeness [%]	97.6	88.1	86.7
Redundancy	3.7	3.5	3.3
CC(1/2)	0.999	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	277	PEG 3350, SODIUM POTASSIUM PHOSPHATE, BIS TRIS PROPANE