7XJ4

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-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	60.447, 60.447, 82.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 1.800
R-factor	0.2188
Rwork	0.217
R-free	0.23950
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]	48.740	48.740	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.099	0.075	1.681
Rmeas	0.103	0.081	1.761
Rpim	0.029	0.029	0.515
Total number of observations		1588	9530
Number of reflections	27041	163	842
<I/σ(I)>	13.1	33.1	1.6
Completeness [%]	100.0	99.9	99.7
Redundancy	12.8	9.7	11.3
CC(1/2)	0.993	0.986	0.574

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