ISDA: 13FC

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	4.5	293.15	24% w/v Polyethylene Glycol Monomethyl Ether 2,000, 0.1 M Sodium Acetate Trihydrate, 0.02 M Nickel (II) Chloride Hexahydrate, 0.02 M Cadmium Chloride Hydrate

Unit Cell:

a: 46.838 Å b: 50.111 Å c: 73.253 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: P 21 21 21

Crystal Properties:

Matthew's Coefficient: 1.96 Solvent Content: 37.19

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.79	39.46	29234	2955	93.17	0.1731	0.2158	27.64

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1.79	39.46	93.17	?	?	12.80	3.6	?	29241	?	?	21.85

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7900	1.82	92.78	?	?	?	?	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

Software