ISDA: 9HZA

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	8.5	293.0	25% PEG Smear Broad (mixture of PEG 400, 550 MME, 600, 1000, 2000, 3350, 4000, 5000 MME, 6000, 8000, and 10000), 0.2 M lithium sulfate, 0.1 M HEPES pH 7.2 200 nL sample + 100 nL precipitant solution

Unit Cell:

a: 140.863 Å b: 140.863 Å c: 191.951 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: I 41 2 2

Crystal Properties:

Matthew's Coefficient: 2.56 Solvent Content: 51.96

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	2.03	99.6	52098	2613	84.10	0.1914	0.2131	47.31

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
2.03	99.605	89.8	?	?	10.3	7.9	?	52111	?	?	36.58

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	2.034	2.151	41.1	?	?	1.6	8.3	?

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	ALBA BEAMLINE XALOC	0.979	ALBA	XALOC

Software