2RKI

Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with a triazole derived NNRTI

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	2007-02-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	118.391, 154.167, 154.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 2.300
Rwork	0.216
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vrt
RMSD bond length	0.155
RMSD bond angle	1.700
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.072	0.514
Number of reflections	60843
<I/σ(I)>	17.1	2
Completeness [%]	98.1	83
Redundancy	5.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	protein was concentrated to 20mg/ml in 10mM Tris pH 7.0, 25mM KCl, 1mM DTT. Protein was mixed 1:1 with resevoir solution containing 1.3M ammonium sulfate, 0.1M sodium cacodylate pH 6.5, 0.05M sodium malontate, VAPOR DIFFUSION, HANGING DROP, temperature 293K