6ELI

Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	163.120, 72.920, 109.250
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	53.555 - 2.200
R-factor	0.1848
Rwork	0.184
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.005
RMSD bond angle	0.842
Data reduction software	MOSFLM
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.710	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.820
Rmeas	0.074	0.990
Rpim	0.032	0.429
Number of reflections	63950	4480
<I/σ(I)>	12.3	1.9
Completeness [%]	99.9	99.9
Redundancy	5.1	5
CC(1/2)	0.997	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	277	PEG 8000, AMMONIUM SULFATE, MGCL2, IMIDAZOLE