7XIU

Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	62.061, 62.061, 83.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.880 - 2.090
R-factor	0.2229
Rwork	0.221
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qin
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.880	43.880	2.140
High resolution limit [Å]	2.090	9.100	2.090
Rmerge	0.177	0.076	1.342
Rmeas	0.185	0.082	1.398
Rpim	0.051	0.028	0.386
Total number of observations	131700	1609	9077
Number of reflections	10151	167	733
<I/σ(I)>	8.3	22.1	1.8
Completeness [%]	99.6	99.4	94.6
Redundancy	13	9.6	12.4
CC(1/2)	0.997	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	291	0.1M MES, 26% (v/v) PEG 6000, 0.01M Zinc Sulfate, 0.001M MANGANESE CHLORIDE