2GHS

CRYSTAL STRUCTURE OF A CALCIUM-BINDING PROTEIN, REGUCALCIN (AGR_C_1268) FROM AGROBACTERIUM TUMEFACIENS STR. C58 AT 1.55 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918370, 0.979156, 0.979535
Spacegroup name	P 21 21 21
Unit cell lengths	46.258, 75.703, 81.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.300 - 1.550
R-factor	0.13911
Rwork	0.137
R-free	0.17600
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.528
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHARP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.300	29.290	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.077	0.065	0.406
Number of reflections	32369
<I/σ(I)>	5.9	6.9	1.3
Completeness [%]	76.7		30.6
Redundancy	3.4	3.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP		277	22% PEG 3350, 0.2M NA_Potassium Chloride, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K