2QI7

Crystal structure of protease inhibitor, MIT-2-AD86 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	2006-01-01
Detector	RIGAKU RAXIS V
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.798, 58.037, 61.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.300 - 1.850
R-factor	0.17517
Rwork	0.174
R-free	0.20339
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.008
RMSD bond angle	1.215
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	0.058
Number of reflections	16171
<I/σ(I)>	12.7
Completeness [%]	99.9
Redundancy	5.5

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