3D0Q

Crystal structure of calG3 from Micromonospora echinospora determined in space group I222

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	2006-03-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	106.654, 119.267, 155.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.750 - 2.790
R-factor	0.19
Rwork	0.187
R-free	0.24300
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.337
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.000	27.000	2.900
High resolution limit [Å]	2.790	6.010	2.790
Rmerge	0.121	0.059	0.426
Number of reflections	24883
<I/σ(I)>	9.819		4.046
Completeness [%]	99.2	100	94.9
Redundancy	7.3	7.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein solution (10 mg/mL Se-Met protein, 0.050 M Sodium chloride, 0.010 M Tris-HCl pH 7.5) mixed in a 1:1 ratio with the Well solution (16% PEG 4000, 0.20 M Tri-ammonium citrate, 0.10 M MOPS pH 7.0). Cryoprotected in well solution containing up to 20% (v/v) Ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 277K