8FXQ

The Crystal Sturucture of Rhizopuspepsin with a bound modified peptide inhibitor generated by de novo drug design.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9002
Spacegroup name	P 21 21 21
Unit cell lengths	69.873, 71.696, 120.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.560 - 1.210
R-factor	0.1806
Rwork	0.179
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.047
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.646	61.646	1.289
High resolution limit [Å]	1.205	3.454	1.205
Rmerge	0.052	0.019	0.894
Rmeas	0.058	0.023	1.109
Rpim	0.033	0.013	0.648
Number of reflections	149092	7455	7457
<I/σ(I)>	16.9	58.4	1.6
Completeness [%]	90.0	88.7	47.1
Redundancy	4.7	4.8	4.2
CC(1/2)	0.999	0.999	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		273	Dissolve hydrolyzed powder in water and adjust the pH with acetic acid until slight precipitate is formed (about pH 6).