3NJI

S114A mutant of SO1698 protein, an aspartic peptidase from Shewanella oneidensis.

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	2008-03-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	99.833, 99.833, 99.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.200 - 1.800
R-factor	0.1674
Rwork	0.166
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n55
RMSD bond length	0.018
RMSD bond angle	1.609
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]	43.200	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.068	0.045	0.613
Number of reflections	17886
<I/σ(I)>	14.1		1.97
Completeness [%]	99.6	99.4	94.2
Redundancy	9.7	10	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	1 M ammonium sulfate, 0.1 M Bis-Tris buffer, 1% PEG-3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K