1QRP

Human pepsin 3A in complex with a phosphonate inhibitor IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1994-08-29
Detector	UCSD MARK III
Spacegroup name	P 21 21 21
Unit cell lengths	71.900, 151.270, 40.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.960
R-factor	0.2
RMSD bond length	0.016
RMSD bond angle	2.100
Data reduction software	SDMS
Data scaling software	SDMS
Refinement software	XTALVIEW

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.000	2.000
High resolution limit [Å]	1.960	1.960
Rmerge	0.108
Total number of observations	188324 *
Number of reflections	31990 *
Completeness [%]	89.3	64.2
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5	293	40% AMMONIUM SULFATE, 100MM SODIUM ACETATE, 5% MPD, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	pepsin	17 (mg/ml)	in water
2	1	drop	phosphonate-inhibitor	0.8 (mM)	in ethanol
3	1	reservoir	ammonium sulfate	40 (%sat)
4	1	reservoir	sodium acetate	100 (mM)	pH5.0
5	1	reservoir	MPD	5 (%)