ISDA: 3SOY

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.0	289	1.1M Sodium Malonate pH 7.0, 0.1M HEPES:NaOH pH 7.0, 0.5% Jeffamine ED-2001 pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Unit Cell:

a: 79.346 Å b: 79.346 Å c: 107.293 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: I 41 2 2

Crystal Properties:

Matthew's Coefficient: 2.59 Solvent Content: 52.57

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	MAD	THROUGHOUT	2.00	56.11	10779	537	95.03	0.17795	0.22085	45.720

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
2.000	56.11	95.300	0.079	?	8.100	13.300	11364	11364	?	-3	?

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	2.000	2.030	78.300	?	?	?	8.500	?

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 19-ID	0.97931, 0.97918	APS	19-ID

Software