2EH3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7.5	293	0.2M Calcium chloride dihydrate, 0.1M HEPES sodium, 28% v/v Polyethylene glycol 400, pH 7.5, EVAPORATION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.71

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU JUPITER 210	A fixed exit Si double crystal monochromator followed by a two dimensional focusing mirror which is coated in rhodium.	2006-11-12	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B2	0.97882, 0.90, 0.979383	SPring-8	BL26B2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.55	40	99.9	0.047	40.3	6.8	29851	29851			18.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.61	99.1		0.242	3.95	5.4	2910

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.55	36.92	29810	29810	2978	99.7	0.207	0.206	0.206	0.221	RANDOM	17.2

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.28			-1.31		0.03

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	17.4
c_scangle_it	3.56
c_scbond_it	2.41
c_mcangle_it	1.64
c_angle_deg	1.4
c_mcbond_it	1.13
c_improper_angle_d	0.97
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	17.4
c_scangle_it	3.56
c_scbond_it	2.41
c_mcangle_it	1.64
c_angle_deg	1.4
c_mcbond_it	1.13
c_improper_angle_d	0.97
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot