2WVL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.2 M MAGNESIUM ACETATE, 0.1 M SODIUM CACODYLATE PH 6.5, 30-35% MPD WITH 600 MM ZNCL2 AS AN ADDITIVE, CO-CRYSTALLIZED WITH 1-5 MM GDP-ALPHA-D-MANNOSE

Crystal Properties
Matthews coefficient	Solvent content
3.6	65.7

Symmetry
Space Group	P 41 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	ADSC CCD			M	MAD

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

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	45.1	99.3	0.07	15.62	6.1		32332		-3

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	2.8	2.97	98.8		1.51	1.23	6.3

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	MAD	THROUGHOUT	NONE	2.806	45.08	30259	1620	99.4	0.17579	0.1727	0.23396	RANDOM	71.293

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]
2.55			2.55		-5.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.483
r_dihedral_angle_3_deg	20.362
r_dihedral_angle_4_deg	19.052
r_dihedral_angle_1_deg	6.627
r_scangle_it	4.608
r_scbond_it	2.713
r_angle_refined_deg	1.669
r_mcangle_it	1.531
r_mcbond_it	0.777
r_chiral_restr	0.103

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.483
r_dihedral_angle_3_deg	20.362
r_dihedral_angle_4_deg	19.052
r_dihedral_angle_1_deg	6.627
r_scangle_it	4.608
r_scbond_it	2.713
r_angle_refined_deg	1.669
r_mcangle_it	1.531
r_mcbond_it	0.777
r_chiral_restr	0.103
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
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_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