2UPJ

HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER)

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1993-11-05
Detector	SIEMENS
Spacegroup name	P 21 21 2
Unit cell lengths	59.260, 87.214, 46.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 3.000
R-factor	0.164 *
Rwork	0.144
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	EARLIER STRUCTURE
RMSD bond length	0.011
RMSD bond angle	2.866
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	MERLOT
Refinement software	CEDAR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	3.200
High resolution limit [Å]	3.000	3.000
Rmerge	0.149	0.344
Total number of observations	30558 *
Number of reflections	5144
<I/σ(I)>	6	3.8
Completeness [%]	100.0	100
Redundancy	6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.2		pH 5.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		0.75-2.0 (M)
2	1	reservoir	acetate	0.1 (M)