2C4K

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
2.6	52

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		2005-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711		MAX II	I711

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	2.65	20	99.7	0.23	7.4	3.6		67352

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	2.65	2.79	99.9		0.71	2.1	3.6

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 1DKU	2.65	20	63978	3371	99.9	0.271	0.269	0.299	RANDOM	34.24

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]
-2.98		-0.21	-3.65		6.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.859
r_dihedral_angle_3_deg	19.53
r_dihedral_angle_4_deg	16.263
r_dihedral_angle_1_deg	6.531
r_angle_other_deg	3.703
r_scangle_it	2.088
r_angle_refined_deg	1.389
r_mcangle_it	1.289
r_scbond_it	1.286
r_mcbond_it	0.714

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.859
r_dihedral_angle_3_deg	19.53
r_dihedral_angle_4_deg	16.263
r_dihedral_angle_1_deg	6.531
r_angle_other_deg	3.703
r_scangle_it	2.088
r_angle_refined_deg	1.389
r_mcangle_it	1.289
r_scbond_it	1.286
r_mcbond_it	0.714
r_symmetry_vdw_other	0.253
r_nbd_other	0.239
r_nbd_refined	0.218
r_nbtor_refined	0.176
r_xyhbond_nbd_refined	0.161
r_symmetry_hbond_refined	0.127
r_symmetry_vdw_refined	0.123
r_nbtor_other	0.118
r_chiral_restr	0.073
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_gen_planes_other	0.004
r_bond_other_d
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