3DYA

HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97839
Spacegroup name	C 2 2 21
Unit cell lengths	117.662, 153.669, 155.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 2.300
R-factor	0.22076
Rwork	0.218
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.320
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	60666
<I/σ(I)>		1.15
Completeness [%]	96.6	47.8
Redundancy	4.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	1.15 M SODIUM MALONATE, 50 mM POTASSIUM PHOSPHATE PH 7.2, 5% ETHYLENE GLYCOL, VAPOR DIFFUSION, SITTING DROP, temperature 293K