1OJI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DYM	PDB ENTRY 1DYM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7		HANGING DROPS 20MM TRIS-HCL PH7-8.5, 15-30% POLYETHYLENE GLYCOL 4000, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
4.1	69.4

Symmetry
Space Group	P 65

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	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.15	15	100	0.09	21	8.9		38032

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	2.15	2.23	99.9		0.35	7	8.7

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 ENTRY 1DYM	2.15	105.41	35580	1867	98.1	0.194	0.192	0.226	RANDOM	20.97

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]
1.33	0.66		1.33		-1.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.75
r_dihedral_angle_4_deg	18.553
r_dihedral_angle_3_deg	15.918
r_dihedral_angle_1_deg	6.639
r_scangle_it	3.605
r_scbond_it	2.602
r_angle_refined_deg	1.792
r_mcangle_it	1.498
r_mcbond_it	1.221
r_angle_other_deg	0.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.75
r_dihedral_angle_4_deg	18.553
r_dihedral_angle_3_deg	15.918
r_dihedral_angle_1_deg	6.639
r_scangle_it	3.605
r_scbond_it	2.602
r_angle_refined_deg	1.792
r_mcangle_it	1.498
r_mcbond_it	1.221
r_angle_other_deg	0.88
r_symmetry_vdw_other	0.314
r_symmetry_hbond_refined	0.243
r_mcbond_other	0.238
r_nbd_refined	0.211
r_nbd_other	0.198
r_xyhbond_nbd_refined	0.172
r_symmetry_vdw_refined	0.113
r_chiral_restr	0.102
r_nbtor_other	0.09
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_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