7XJ7

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-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-20
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	60.812, 60.812, 82.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.770 - 1.800
R-factor	0.2267
Rwork	0.225
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3QIN
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	REFMAC
Refinement software	PHENIX (1.83)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.960	48.960	1.760
High resolution limit [Å]	1.730	8.980	1.730
Rmerge	0.057	0.035	0.970
Rmeas	0.059	0.037	1.028
Rpim	0.016	0.011	0.336
Total number of observations	227865	1567	7810
Number of reflections	16864	159	885
<I/σ(I)>	28.2	64.9	2.1
Completeness [%]	99.8	96.6	97.8
Redundancy	13.5	9.9	8.8
CC(1/2)	1.000	0.998	0.780

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