ISDA: 9EEH

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.0	295	Protein solution: 0.016 mM ATCase in 40 mM Tris pH 7.5, 15 mM MgCl2, 1 mM TCEP, 10 mM ATP, 2 mM GTP, and 2 mM N-phosphonacetyl-L-aspartate (PALA) Well solution: Tacsimate pH 7.0 and 9-14% (w/v) PEG 3350 Seed solutions: 10- and 100-fold dilutions were made from a 0.5 mL seed stock prepared by combining two crystallization drops with well solution (21% w/v PEG 3350). Drops: 0.001 mL well solution, 0.001 mL 10- or 100-fold diluted seed solution, 0.002 mL protein solution

Unit Cell:

a: 122.436 Å b: 122.436 Å c: 153.031 Å α: 90.000° β: 90.000° γ: 120.000°

Symmetry:

Space Group: P 3 2 1

Crystal Properties:

Matthew's Coefficient: 3.22 Solvent Content: 61.75

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	2.19	62.05	67947	1364	98.86	0.1459	0.1681	60.03

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
2.19	62.05	98.9	0.086	?	13.9	5.2	?	67983	?	?	44.22

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	2.19	2.27	?	?	?	1.3	?	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		295 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	CHESS BEAMLINE 7B2	0.9185	CHESS	7B2

Software