2J9E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2J9C	PDB ENTRY 2J9C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		pH 4.60

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.13

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2005-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	1.6	30	92	0.03	27.8	9.4		47704		8.6

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	1.6	1.7	57.7		0.16	8.6	6.5

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 2J9C	1.62	19.89	45308	2385	100	0.144	0.142	0.19	RANDOM	20.48

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]
0.47			0.03		-0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.794
r_dihedral_angle_3_deg	14.982
r_dihedral_angle_4_deg	11.44
r_scangle_it	6.01
r_dihedral_angle_1_deg	5.872
r_scbond_it	4.208
r_mcangle_it	3.364
r_mcbond_it	2.193
r_angle_refined_deg	1.636
r_angle_other_deg	0.939

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.794
r_dihedral_angle_3_deg	14.982
r_dihedral_angle_4_deg	11.44
r_scangle_it	6.01
r_dihedral_angle_1_deg	5.872
r_scbond_it	4.208
r_mcangle_it	3.364
r_mcbond_it	2.193
r_angle_refined_deg	1.636
r_angle_other_deg	0.939
r_symmetry_vdw_refined	0.318
r_symmetry_vdw_other	0.278
r_nbd_refined	0.226
r_nbd_other	0.218
r_symmetry_hbond_refined	0.199
r_xyhbond_nbd_refined	0.182
r_nbtor_refined	0.167
r_chiral_restr	0.087
r_nbtor_other	0.084
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
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