Experiment: 2JJO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2JJN	PDB ENTRY 2JJN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M TRIS PH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.05	39.6

Symmetry
Space Group	P 1 21 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		2007-01-23	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	30	91.5	0.06	13	4		27953		2

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	2.15	80.4		0.24	10.9	3.1

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 ENTRY 2JJN	1.99	95.78	24282	1281	91.5	0.167	0.163	0.227	RANDOM	23.2

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]
-1.21		-0.54	0.06		1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.991
r_dihedral_angle_4_deg	18.496
r_dihedral_angle_3_deg	15.329
r_dihedral_angle_1_deg	5.71
r_scangle_it	3.295
r_scbond_it	2.302
r_angle_refined_deg	1.577
r_mcangle_it	1.439
r_angle_other_deg	1.211
r_mcbond_it	0.893

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.991
r_dihedral_angle_4_deg	18.496
r_dihedral_angle_3_deg	15.329
r_dihedral_angle_1_deg	5.71
r_scangle_it	3.295
r_scbond_it	2.302
r_angle_refined_deg	1.577
r_mcangle_it	1.439
r_angle_other_deg	1.211
r_mcbond_it	0.893
r_nbtor_refined	0.305
r_nbd_other	0.257
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.193
r_xyhbond_nbd_refined	0.155
r_symmetry_hbond_refined	0.148
r_nbtor_other	0.126
r_chiral_restr	0.102
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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