7XIT

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	61.551, 61.551, 82.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 2.180
R-factor	0.2275
Rwork	0.225
R-free	0.27410
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]	48.890	48.890	2.230
High resolution limit [Å]	2.160	8.910	2.160
Rmerge	0.166	0.110	0.797
Rmeas	0.169	0.113	0.813
Rpim	0.033	0.025	0.155
Total number of observations		3293	19292
Number of reflections	15758	164	714
<I/σ(I)>	14.1	26.4	3.9
Completeness [%]	99.7	99.1	96.3
Redundancy	27.3	20.1	27
CC(1/2)	0.998	0.995	0.952

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