Experiment: 2JJP

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		6.5		2.0M AMMONIUM SULHATE, 0.1M BIS-TRIS PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.3

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		2006-04-12	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	91.4	0.05	16.5	3.9		25326		2	22.73

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	85.7		0.19	12.7	3.3

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	2.1	56.7	20602	1109	91.4	0.199	0.195	0.262	RANDOM	32.19

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]
-2.02		-0.79	4.54		-2.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.527
r_dihedral_angle_4_deg	22.98
r_dihedral_angle_3_deg	18.058
r_dihedral_angle_1_deg	6.349
r_scangle_it	3.475
r_scbond_it	2.38
r_mcangle_it	1.775
r_angle_refined_deg	1.611
r_mcbond_it	1.096
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.527
r_dihedral_angle_4_deg	22.98
r_dihedral_angle_3_deg	18.058
r_dihedral_angle_1_deg	6.349
r_scangle_it	3.475
r_scbond_it	2.38
r_mcangle_it	1.775
r_angle_refined_deg	1.611
r_mcbond_it	1.096
r_nbtor_refined	0.313
r_nbd_refined	0.238
r_xyhbond_nbd_refined	0.211
r_symmetry_vdw_refined	0.198
r_symmetry_hbond_refined	0.168
r_chiral_restr	0.101
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_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