1OCQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6A3H	PDB ENTR 6A3H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.2		PROTEIN WAS USED AT A CONCENTRATION OF 10MG/ML. IT WAS INCUBATED WITH 5MM CELLOBIO-DERIVED ISOFAGOMINE FOR AN HOUR PRIOR CRYSTALLISATION. THE VAPOR DIFFUSION METHOD WAS USED. 1.3 M AMMONIUM SULPHATE WERE USED AS PRECIPITANT. 20 % GLYCEROL WAS ADDED FOR CRYOPROTECTION, pH 5.20

Crystal Properties
Matthews coefficient	Solvent content
2.2	42.8

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 CCD		2002-01-15	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	1.08	15	99.7	0.07	17.3	4.3		126591

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	1.08	1.1	99.9		0.377	3.8	4.1

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	PDB ENTR 6A3H	1.08	14.96	119168	6322	99.1	0.115	0.115	0.127	RANDOM	9.47

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]
1.11			-0.53		-0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.433
r_scangle_it	3.876
r_scbond_it	2.69
r_angle_other_deg	2.13
r_mcangle_it	2.046
r_angle_refined_deg	1.766
r_mcbond_it	1.358
r_symmetry_vdw_other	0.274
r_nbd_other	0.273
r_nbd_refined	0.213

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.433
r_scangle_it	3.876
r_scbond_it	2.69
r_angle_other_deg	2.13
r_mcangle_it	2.046
r_angle_refined_deg	1.766
r_mcbond_it	1.358
r_symmetry_vdw_other	0.274
r_nbd_other	0.273
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.162
r_symmetry_hbond_refined	0.127
r_chiral_restr	0.123
r_nbtor_other	0.081
r_bond_refined_d	0.016
r_gen_planes_refined	0.012
r_gen_planes_other	0.009
r_bond_other_d	0.001
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