2QI5

Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2006-09-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.879, 58.225, 61.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.370 - 1.850
R-factor	0.17469
Rwork	0.173
R-free	0.21029
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.007
RMSD bond angle	1.298
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.850
Rmerge	0.042
Number of reflections	15597
<I/σ(I)>	19.5
Completeness [%]	95.8
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	126 mM Sodium Phosphate, 63 mM sodium citrate, 24-29% ammonium sulphate , pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K