3NJN

Q118A 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	2005-11-13
Detector	SBC-3
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	72.351, 72.351, 256.008
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.300 - 1.250
R-factor	0.14
Rwork	0.139
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n55
RMSD bond length	0.018
RMSD bond angle	1.713
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]	23.300	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.045	0.507
Number of reflections	64712
<I/σ(I)>	14.4	2.19
Completeness [%]	90.5	53.7
Redundancy	11	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.2 M calcium chloride, 0.1 M Bis-Tris buffer, 45% 2-methyl-2,4-pentanediol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K