3UPJ

HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U096333 [4-HYDROXY-3-[1-(PHENYL)PROPYL]-7-METHOXYCOUMARIN]

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1992-04-23
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	34.019, 46.004, 134.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.500
R-factor	0.208 *
Rwork	0.172
Starting model (for MR)	EARLIER STRUCTURE
RMSD bond length	0.017
RMSD bond angle	2.561
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	CEDAR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.650
High resolution limit [Å]	2.500	2.500
Rmerge	0.068	0.179
Total number of observations	21608 *
Number of reflections	6651
<I/σ(I)>	14.6	4.3
Completeness [%]	85.0	46.7
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2		pH 7.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	30-35 (%(w/v))
2	1	reservoir	HEPES	0.1 (M)
3	1	reservoir	n-butanol	1-3 (%)