1K94

Crystal structure of des(1-52)grancalcin with bound calcium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	54.120, 71.130, 77.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.203
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f4q
RMSD bond length	0.005
RMSD bond angle	1.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.078	0.332
Number of reflections	30676
<I/σ(I)>	11.1
Completeness [%]	91.1	82.4
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	PEG 8000, Calcium acetate, sodium cacodylate, pH 6.0, EVAPORATION at 293K