1UPJ

HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1992-01-06
Detector	SIEMENS
Spacegroup name	P 61 2 2
Unit cell lengths	63.475, 63.475, 84.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.220
R-factor	0.178 *
Rwork	0.193
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	EARLIER STRUCTURE
RMSD bond length	0.012
RMSD bond angle	3.056
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	2.360
High resolution limit [Å]	2.220	2.220
Rmerge	0.097	0.405
Total number of observations	31369 *
Number of reflections	4806
<I/σ(I)>	10.2	1.8
Completeness [%]	89.5	46
Redundancy	6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.4		pH 5.4

Crystallization Reagents in Literatures

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