Experiment: 5ZAC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	300	each 0.2 mM ConA in 20 mM HEPES, 100 mM NaCl, 5 mM CaCl2, 5 mM MnCl2 pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.7

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2015-10-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U1	0.9716	SSRF	BL17U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.59	30	94.4	18	3.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.59	30	30451	1619	94.2	0.28303	0.27832	0.37192	RANDOM	26.867

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]
0.06			-0.12		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.769
r_dihedral_angle_3_deg	19.282
r_dihedral_angle_4_deg	16.528
r_dihedral_angle_1_deg	8.668
r_long_range_B_refined	5.521
r_long_range_B_other	5.521
r_mcangle_it	2.897
r_mcangle_other	2.897
r_scangle_other	2.558
r_mcbond_it	1.716

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.769
r_dihedral_angle_3_deg	19.282
r_dihedral_angle_4_deg	16.528
r_dihedral_angle_1_deg	8.668
r_long_range_B_refined	5.521
r_long_range_B_other	5.521
r_mcangle_it	2.897
r_mcangle_other	2.897
r_scangle_other	2.558
r_mcbond_it	1.716
r_mcbond_other	1.716
r_angle_refined_deg	1.686
r_scbond_it	1.498
r_scbond_other	1.498
r_angle_other_deg	1.019
r_chiral_restr	0.092
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded