Experiment: 4A6O

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				CBM32-4 (20 MG/ML) IN COMPLEX WITH GLCNAC-ALPHA-1,4-GAL (AT 2 MM) CRYSTALLIZED IN 0.1 M ZNOAC, 0.1 M BICINE PH 8.0, 18% PEG 3350, 4 MM CRCL

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.4

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	113					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	2.8	20	98.7	0.15		4.2		7240		2

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	NONE	2.8	20	6859	331	97.27	0.28656	0.28505	0.31772	RANDOM	22.208

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]
-1.09			1.08		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.382
r_dihedral_angle_3_deg	14.961
r_dihedral_angle_4_deg	13.062
r_dihedral_angle_1_deg	5.631
r_angle_refined_deg	1.053
r_chiral_restr	0.066
r_scangle_it	0.058
r_scbond_it	0.032
r_bond_refined_d	0.006
r_mcangle_it	0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.382
r_dihedral_angle_3_deg	14.961
r_dihedral_angle_4_deg	13.062
r_dihedral_angle_1_deg	5.631
r_angle_refined_deg	1.053
r_chiral_restr	0.066
r_scangle_it	0.058
r_scbond_it	0.032
r_bond_refined_d	0.006
r_mcangle_it	0.005
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_it
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded