Experiment: 1ODU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HL8	NATIVE ALPHA-L-FUCOSIDASE, PDB ENTRY 1HL8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		18% PEG600, 5% JEFFAMINE M-600, 100 MM TRIS-HCL PH 8.0, PROTEIN CONCENTRATION 5 MG/ML FUCOSE WAS INTRODUCED BY SHORT SOAKING OF A NATIVE

Crystal Properties
Matthews coefficient	Solvent content
2.74	54.8

Symmetry
Space Group	H 3 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		2001-09-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	57.7	98.1	0.056	6.8	3.9		24598			100.81

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	2.87	98.1		0.442	1.6	3.9

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	MOLECULAR REPLACEMENT	THROUGHOUT	NATIVE ALPHA-L-FUCOSIDASE, PDB ENTRY 1HL8	2.8	19.76	24054	1848	97.5	0.203	0.201	0.23	RANDOM

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]
-2.32	-1.16		-2.33		3.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.968
r_scangle_it	0.989
r_angle_refined_deg	0.987
r_angle_other_deg	0.757
r_mcangle_it	0.573
r_scbond_it	0.567
r_mcbond_it	0.304
r_nbd_other	0.212
r_symmetry_vdw_other	0.2
r_symmetry_hbond_refined	0.193

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.968
r_scangle_it	0.989
r_angle_refined_deg	0.987
r_angle_other_deg	0.757
r_mcangle_it	0.573
r_scbond_it	0.567
r_mcbond_it	0.304
r_nbd_other	0.212
r_symmetry_vdw_other	0.2
r_symmetry_hbond_refined	0.193
r_nbd_refined	0.17
r_xyhbond_nbd_refined	0.136
r_symmetry_vdw_refined	0.091
r_nbtor_other	0.082
r_chiral_restr	0.058
r_bond_refined_d	0.007
r_gen_planes_other	0.007
r_bond_other_d	0.005
r_gen_planes_refined	0.005
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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