3NJF

Y26F mutant of SO1698 protein, an aspartic peptidase from Shewanella oneidensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-31
Detector	SBC-3
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	100.166, 100.166, 100.824
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.200 - 2.470
R-factor	0.2234
Rwork	0.221
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n55
RMSD bond length	0.018
RMSD bond angle	1.667
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.200	50.000	2.510
High resolution limit [Å]	2.470	6.700	2.470
Rmerge	0.108	0.054	0.676
Number of reflections	13378
<I/σ(I)>	7.6		2.11
Completeness [%]	99.3	98.8	100
Redundancy	4.6	5.1	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	10% PEG-3000, 0.1 M sodium/potassium phosphate, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 291K