4UPJ

HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U097410 [4-HYDROXY-3-[1-[3-[[[[(TERT-BUTYLOXYCARBONYL) AMINOMETHYL]CARBONYL]AMINO]PHENYL]PROPYL]COUMARIN

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1992-08-24
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	31.128, 45.312, 132.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.900
R-factor	0.206 *
Rwork	0.206
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	EARLIER STRUCTURE
RMSD bond length	0.018
RMSD bond angle	2.582
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	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.111	0.407
Total number of observations	55194 *
Number of reflections	12488 *
<I/σ(I)>	8.8	2.1
Completeness [%]	80.0 *	56.6
Redundancy	4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2 *		pH 5.0

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 (%)