Experiment: 2JJC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.8		0.1M SODIUM CACODYLATE PH 6.8 0.2M MAGNESIUM CHLORIDE 20%(W/V) MPEG 2000

Crystal Properties
Matthews coefficient	Solvent content
2.96	59

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2004-09-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU300

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	1.95	36	95	0.05		3.7		19531

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	1.95	2.01	90		0.16	5.2

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1YER	1.95	36.16	19531	1014	95.5	0.18	0.178	0.217	RANDOM	17.19

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]
-0.85			0.4		0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.839
r_dihedral_angle_4_deg	15.887
r_dihedral_angle_3_deg	11.348
r_dihedral_angle_1_deg	5.542
r_angle_refined_deg	1.092
r_angle_other_deg	0.818
r_nbd_refined	0.2
r_symmetry_vdw_other	0.181
r_nbd_other	0.18
r_symmetry_hbond_refined	0.178

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.839
r_dihedral_angle_4_deg	15.887
r_dihedral_angle_3_deg	11.348
r_dihedral_angle_1_deg	5.542
r_angle_refined_deg	1.092
r_angle_other_deg	0.818
r_nbd_refined	0.2
r_symmetry_vdw_other	0.181
r_nbd_other	0.18
r_symmetry_hbond_refined	0.178
r_nbtor_refined	0.173
r_symmetry_vdw_refined	0.155
r_scangle_it	0.116
r_xyhbond_nbd_refined	0.114
r_mcangle_it	0.092
r_scbond_it	0.083
r_nbtor_other	0.082
r_mcbond_it	0.065
r_chiral_restr	0.064
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
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