2ICH

CRYSTAL STRUCTURE OF A PUTATIVE ATTH (NE1406) FROM NITROSOMONAS EUROPAEA AT 2.00 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97939,0.94926,0.97925
Spacegroup name	P 21 21 21
Unit cell lengths	63.275, 95.573, 121.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.161 - 2.000
R-factor	0.184
Rwork	0.182
R-free	0.23200
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.647
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.161	29.160	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.117	0.049	0.599
Total number of observations		2052	12427
Number of reflections	49800
<I/σ(I)>	5.3	11.7	1.3
Completeness [%]	98.4	96.9	95.9
Redundancy	3.6	3.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	9	293	1.4M ammonium sulfate, 0.1M CHES, pH 9.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 293K