1BXO

ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	1997-11-15
Detector	ADSC
Spacegroup name	C 1 2 1
Unit cell lengths	96.980, 46.650, 65.710
Unit cell angles	90.00, 115.57, 90.00

Refinement procedure

Resolution	10.000 - 0.950
R-factor	0.0991
R-free	0.12470
Structure solution method	OTHER
Starting model (for MR)	1ppl
RMSD bond length	0.017
RMSD bond angle	0.034
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	0.980
High resolution limit [Å]	0.950	0.950
Rmerge	0.053	0.160
Total number of observations	430728 *
Number of reflections	156181 *
<I/σ(I)>	3.9	0.036
Completeness [%]	98.0	53.8
Redundancy	2.76	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		0.1 M CH3COONA 35% AMMONIUM SULFATE PH 4.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	ammonium sulfate	35 (%)
3	1	reservoir	sodium acetate	100 (mM)