2YKM

Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-11
Detector	MARRESEARCH SX-165
Spacegroup name	C 2 2 21
Unit cell lengths	119.046, 155.576, 152.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.900
Rwork	0.220
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	REVERSE TRANSCRIPTASE
RMSD bond length	0.015
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.750	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.090	0.520
Number of reflections	36314
<I/σ(I)>	20.9	4.5
Completeness [%]	99.7	100
Redundancy	9.6	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1