3E3N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ABB	pdb entry 1abb

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	7.5	289	1.2-1.4 M ammonium sulphate, pH 7.5, MICRODIALYSIS, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.48

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	293	CCD	ADSC QUANTUM 4		2002-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6	0.87	SRS	PX9.6

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	2.7	29.85	94.3	0.09	6.2		189203	189160		-3

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	2.7	2.75	92.2		0.521	1.67

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 1abb	2.7	29.79	179705	9450	100	0.19517	0.19193	0.25609	RANDOM	24.671

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]
0.09		-0.03	-0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.476
r_dihedral_angle_3_deg	20.633
r_dihedral_angle_4_deg	18.459
r_dihedral_angle_1_deg	5.915
r_scangle_it	1.763
r_angle_refined_deg	1.297
r_scbond_it	1.045
r_mcangle_it	0.873
r_mcbond_it	0.518
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.476
r_dihedral_angle_3_deg	20.633
r_dihedral_angle_4_deg	18.459
r_dihedral_angle_1_deg	5.915
r_scangle_it	1.763
r_angle_refined_deg	1.297
r_scbond_it	1.045
r_mcangle_it	0.873
r_mcbond_it	0.518
r_nbtor_refined	0.31
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.194
r_xyhbond_nbd_refined	0.144
r_symmetry_hbond_refined	0.114
r_chiral_restr	0.096
r_bond_refined_d	0.009
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded