ISDA: 2HR3

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.5	296.2	0.2M di-Ammonium hydrogen citrate, 20% PEG 3350, 500mM Sodium chloride, 10mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296.2K

Unit Cell:

a: 60.251 Å b: 72.281 Å c: 70.043 Å α: 90.00° β: 101.43° γ: 90.00°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.3 Solvent Content: 45.5

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	2.40	50.00	21763	1179	99.41	0.21191	0.28021	59.554

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
2.40	68.68	99.4	0.085	?	31.3	8.2	23086	22942	0	0	?

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	2.40	2.42	98.7	?	?	2.2	7	?

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	0.97954, 0.97970	APS	19-ID

Software