5HBM

Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 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	2012-07-25
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	I 1 2 1
Unit cell lengths	103.931, 69.472, 219.344
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	39.360 - 3.043
R-factor	0.2313
Rwork	0.229
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qip
RMSD bond length	0.005
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.450	57.450	3.230
High resolution limit [Å]	3.040	9.130	3.040
Rmerge	0.065	0.020	0.498
Rpim	0.040	0.013	0.303
Total number of observations	106171	3719	16175
Number of reflections	29497
<I/σ(I)>	16.7	48.6	2.8
Completeness [%]	98.9	95.9	96.1
Redundancy	3.6	3.3	3.5
CC(1/2)	0.998	0.997	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	PEG 8000, (NH4)2SO4, GLYCEROL, BIS TRIS PROPANE