2IC3

Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with Nonnucleoside Inhibitor HBY 097

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-10-12
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	223.210, 67.610, 103.580
Unit cell angles	90.00, 108.39, 90.00

Refinement procedure

Resolution	19.900 - 3.000
Rwork	0.257
R-free	0.31000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s6q
RMSD bond length	0.013
RMSD bond angle	2.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.046	0.023	0.287
Number of reflections	26685
<I/σ(I)>	24.5
Completeness [%]	90.1	88.3	73.4
Redundancy	3.4	4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	277	PEG 8000, BIS_TRIS PROPANE, AMMONIUM SULFATE, GLYCEROL, MNCL2, HBY 097, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K