1KJ4

SUBSTRATE SHAPE DETERMINES SPECIFICITY OF RECOGNITION RECOGNITION FOR HIV-1 PROTEASE: ANALYSIS OF CRYSTAL STRUCTURES OF SIX SUBSTRATE COMPLEXES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-08-26
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	91.651, 93.808, 118.172
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.880 - 2.900
R-factor	0.197
Rwork	0.197
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	38.880
High resolution limit [Å]	2.900
Rmerge	0.107
Number of reflections	12376
<I/σ(I)>	4.1
Completeness [%]	94.3
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Ammonium Sulphate, SODIUM PHOSPHATE, SODIUM CITRATE, VAPOR DIFFUSION, HANGING DROP, temperature 298K