3B2Y

CRYSTAL STRUCTURE OF a putative metallopeptidase (SDEN_2526) FROM SHEWANELLA DENITRIFICANS OS217 AT 1.74 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794, 1.0000, 0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	43.715, 127.577, 49.303
Unit cell angles	90.00, 116.28, 90.00

Refinement procedure

Resolution	28.820 - 1.740
R-factor	0.176
Rwork	0.175
R-free	0.21500
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.669
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.820	28.820	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.047	0.039	0.380
Total number of observations		956	6000
Number of reflections	46761
<I/σ(I)>	7.6	17.4	2
Completeness [%]	94.7	79.3	95.4
Redundancy	1.9	2.1	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.07	277	NANODROP, 20.4% PEG 6000, 0.1M MES pH 6.07, VAPOR DIFFUSION, SITTING DROP, temperature 277K