Experiment: 2JJ1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W0J	PDB ENTRY 1W0J

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.2		pH 8.2

Crystal Properties
Matthews coefficient	Solvent content
3.13	60.37

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			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	2.7	72.36	90.3	0.09	7.3	1.4		201334

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	2.7	2.85	92.5		0.35	1.9	1.3

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 1W0J	2.7	72.74	191086	10244	90	0.205	0.202	0.269	RANDOM	36.29

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]
-3.88		0.26	1.65		2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.529
r_dihedral_angle_4_deg	18.369
r_dihedral_angle_3_deg	16.46
r_dihedral_angle_1_deg	5.686
r_scangle_it	5.253
r_scbond_it	3.58
r_mcangle_it	2.248
r_mcbond_it	1.267
r_angle_refined_deg	1.263
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.529
r_dihedral_angle_4_deg	18.369
r_dihedral_angle_3_deg	16.46
r_dihedral_angle_1_deg	5.686
r_scangle_it	5.253
r_scbond_it	3.58
r_mcangle_it	2.248
r_mcbond_it	1.267
r_angle_refined_deg	1.263
r_nbtor_refined	0.305
r_symmetry_hbond_refined	0.241
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.192
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.082
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
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