5MKG

PA3825-EAL Ca-CdG Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	112.230, 59.400, 92.780
Unit cell angles	90.00, 115.03, 90.00

Refinement procedure

Resolution	51.290 - 2.440
R-factor	0.2401
Rwork	0.238
R-free	0.28500
RMSD bond length	0.008
RMSD bond angle	1.373
Data reduction software	xia2
Data scaling software	Aimless (0.2.17)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.290	51.290	2.500
High resolution limit [Å]	2.440	10.910	2.440
Rmerge	0.051	0.019	0.841
Rmeas	0.057
Rpim	0.026
Total number of observations	91744
Number of reflections	20405
<I/σ(I)>	17.3
Completeness [%]	98.3	95.9	99
Redundancy	4.5	4.3	4.8
CC(1/2)	0.999	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	277	6-11% iso-propanol, 0.1 M Mes pH 6.5, 0.1 M sodium acetate pH 4.5 and 0.2 M calcium acetate