7O2Y

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5EZ2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	11mg/mL 0.2M calcium chloride dihydrate, 20% (w/v) PEG 3350, pH 5.1

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.91

Symmetry
Space Group	P 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 130 mm		2013-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.8729	ESRF	ID23-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	2.5	38.84	99.6	0.99	10.4	6.8		41927

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.6			0.306

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	5EZ2	2.5	36.56	5920	296	99.7	0.177	0.1732	0.2535	36.55

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]
1.079			1.079		-2.157

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.76
r_dihedral_angle_4_deg	19.76
r_dihedral_angle_3_deg	18.761
r_lrange_it	9.108
r_lrange_other	9.088
r_dihedral_angle_1_deg	8.435
r_scangle_it	5.991
r_scangle_other	5.988
r_mcangle_it	5.234
r_mcangle_other	5.233

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.76
r_dihedral_angle_4_deg	19.76
r_dihedral_angle_3_deg	18.761
r_lrange_it	9.108
r_lrange_other	9.088
r_dihedral_angle_1_deg	8.435
r_scangle_it	5.991
r_scangle_other	5.988
r_mcangle_it	5.234
r_mcangle_other	5.233
r_scbond_it	3.775
r_scbond_other	3.772
r_mcbond_it	3.379
r_mcbond_other	3.375
r_angle_refined_deg	1.613
r_angle_other_deg	1.125
r_xyhbond_nbd_refined	0.201
r_symmetry_nbd_other	0.19
r_nbd_refined	0.189
r_symmetry_xyhbond_nbd_refined	0.185
r_nbtor_refined	0.163
r_nbd_other	0.155
r_symmetry_nbd_refined	0.149
r_symmetry_nbtor_other	0.078
r_chiral_restr	0.066
r_symmetry_xyhbond_nbd_other	0.057
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001