1XJM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	PEG8000, sodium acetate, sodium chloride, dithiotreithol, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.58	55

Symmetry
Space Group	C 1 2 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	MARRESEARCH		2003-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.804	EMBL/DESY, HAMBURG	X13

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.4	20	99.6	0.115	8.4	3.8	58198	57953

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.4	2.6	99.5		0.337	3.9	3.8

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 1XJE	2.4	19.98	54841	2969	99.58	0.18767	0.18444	0.24654	RANDOM	35.402

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]
2.5		1.32	0.35		-2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.176
r_dihedral_angle_4_deg	18.733
r_dihedral_angle_3_deg	18.609
r_dihedral_angle_1_deg	6.779
r_scangle_it	3.631
r_scbond_it	2.337
r_angle_refined_deg	1.718
r_mcangle_it	1.535
r_mcbond_it	0.875
r_symmetry_hbond_refined	0.484

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.176
r_dihedral_angle_4_deg	18.733
r_dihedral_angle_3_deg	18.609
r_dihedral_angle_1_deg	6.779
r_scangle_it	3.631
r_scbond_it	2.337
r_angle_refined_deg	1.718
r_mcangle_it	1.535
r_mcbond_it	0.875
r_symmetry_hbond_refined	0.484
r_nbtor_refined	0.307
r_metal_ion_refined	0.276
r_nbd_refined	0.215
r_symmetry_vdw_refined	0.2
r_xyhbond_nbd_refined	0.166
r_chiral_restr	0.115
r_bond_refined_d	0.017
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded