4QAG

Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase

Replaces:  4JE2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.10
Spacegroup name	P 31
Unit cell lengths	51.164, 51.164, 112.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.565 - 1.712
R-factor	0.1826
Rwork	0.182
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ig1
RMSD bond length	0.008
RMSD bond angle	0.942
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8_1066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.770
High resolution limit [Å]	1.710	3.680	1.710
Rmerge	0.088	0.088	0.451
Number of reflections	34856
<I/σ(I)>	27.1	29.1	2.4
Completeness [%]	98.5	99.6	89.5
Redundancy	7.8	17.5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	100 mM Bicine pH 8.2, 10 mM Manganese Sulfate, 1 mM Sodium Azide, 9% PEG 3350, combined with equal volume of 10 mM Tris pH 8.0, 75 mM NaCl, 20 mg/mL (1.34 mM) RNase H, VAPOR DIFFUSION, HANGING DROP, temperature 293K