3NJM

P117A 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	2005-11-23
Detector	SBC-3
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	99.438, 99.438, 101.147
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.700 - 1.640
R-factor	0.164
Rwork	0.163
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n55
RMSD bond length	0.019
RMSD bond angle	1.845
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.700	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.048	0.816
Number of reflections	23667
<I/σ(I)>	8.9	2.25
Completeness [%]	99.9	100
Redundancy	10.4	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.1 M Bis-Tris buffer, 0.3 M magnesium formate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K