Experiment: 2J45

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.1		30% MPD, 100MM MES, PH 6.1, 20MM CACL2, 2MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.3	45.3

Symmetry
Space Group	C 1 2 1

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		2002-11-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C		APS	14-BM-C

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	1.14	30	93	0.05	24.6	3.8		195214		-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	1.14	1.16	88.8		0.31	4	3.2

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1JPN	1.14	29.84	170680	13120	87	0.121	0.119	0.14	0.154	0.17	RANDOM	16.09

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.376
r_dihedral_angle_4_deg	17.463
r_dihedral_angle_3_deg	12.463
r_scangle_it	9.1
r_scbond_it	6.885
r_dihedral_angle_1_deg	5.859
r_mcangle_it	4.075
r_mcbond_it	3.172
r_angle_refined_deg	2.099
r_angle_other_deg	0.889

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.376
r_dihedral_angle_4_deg	17.463
r_dihedral_angle_3_deg	12.463
r_scangle_it	9.1
r_scbond_it	6.885
r_dihedral_angle_1_deg	5.859
r_mcangle_it	4.075
r_mcbond_it	3.172
r_angle_refined_deg	2.099
r_angle_other_deg	0.889
r_symmetry_vdw_other	0.333
r_symmetry_vdw_refined	0.323
r_nbd_refined	0.261
r_symmetry_hbond_refined	0.246
r_xyhbond_nbd_refined	0.201
r_nbd_other	0.197
r_nbtor_refined	0.176
r_chiral_restr	0.093
r_nbtor_other	0.086
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.004
r_bond_other_d	0.002
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