5FDL

Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-07-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	118.260, 154.790, 154.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.150 - 3.100
R-factor	0.24549
Rwork	0.243
R-free	0.29866
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ko0
RMSD bond length	0.007
RMSD bond angle	1.094
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.150	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.157	0.831
Number of reflections	26048
<I/σ(I)>	6.6	1.2
Completeness [%]	99.8	100
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein was concentrated to 14 mg/ml in the presence of 0.5 mM inhibitor A051606P then used in successive crystal micro-seeding experiments to yield protein crystals of 0.3 mm x 0.3 mm x 0.2 mm in 1.4 M Sodium Malonate.