ISDA: 9PQC

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	277	0.5 microliters of 10 mg/mL protein was mixed with 0.5 microliters of 100 mM MES pH 6.5, 300 mM calcium acetate, and 20% (w/v) PEG 8,000 and allowed to equilibrate over a 500 microliter reservoir over several days. Large single crystals from seeding into 100 mM MES pH 6.5, 300 mM calcium acetate, and 4-10% (w/v) PEG 8,000 in the same format.

Unit Cell:

a: 51.533 Å b: 62.830 Å c: 70.636 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: P 21 21 21

Crystal Properties:

Matthew's Coefficient: 2.13 Solvent Content: 42.29

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	1.40	46.95	45778	2293	99.80	0.1208	0.1563	21.69

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
1.40	46.95	99.8	0.1674	?	9.36	14.4	?	48817	?	?	15.12

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	1.40	1.43	99.58	?	?	0.94	14.7	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		277 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	SSRL BEAMLINE BL12-2	0.95369	SSRL	BL12-2

Software