1Z4J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	PEG8000, potassium dihydrogen phosphate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.8	55

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD			2004-01-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	1.8	40	98.4	0.061	27.3	8.2		27294

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)
1	1.8	1.86	98.8		0.37	4.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.8	40	25876	1369	98.43	0.17398	0.17248	0.2018	RANDOM	20.844

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]
-0.35			-0.35		0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.312
r_scangle_it	4.365
r_scbond_it	2.787
r_mcangle_it	1.839
r_angle_refined_deg	1.614
r_mcbond_it	1.026
r_angle_other_deg	0.904
r_symmetry_vdw_other	0.351
r_symmetry_vdw_refined	0.257
r_nbd_other	0.249

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.312
r_scangle_it	4.365
r_scbond_it	2.787
r_mcangle_it	1.839
r_angle_refined_deg	1.614
r_mcbond_it	1.026
r_angle_other_deg	0.904
r_symmetry_vdw_other	0.351
r_symmetry_vdw_refined	0.257
r_nbd_other	0.249
r_nbd_refined	0.217
r_symmetry_hbond_refined	0.116
r_chiral_restr	0.113
r_xyhbond_nbd_refined	0.094
r_nbtor_other	0.086
r_metal_ion_refined	0.074
r_bond_refined_d	0.017
r_gen_planes_other	0.011
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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