3C4Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3C4W	PDB ENTRY 3C4W

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.25	293	PEG 6000, NaCl, glycerol, MES pH 6.25, ADP, magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.04

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	MARMOSAIC 300 mm CCD		2006-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97934	APS	23-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.84	30					49154

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 3C4W	1.84	19.47	49338		99.35	0.19275	0.19275		30.417

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]
-0.23		-0.13	0.49		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.674
r_dihedral_angle_3_deg	13.59
r_dihedral_angle_4_deg	12.681
r_dihedral_angle_1_deg	5.368
r_scangle_it	4.32
r_scbond_it	3.261
r_mcangle_it	1.7
r_mcbond_it	1.368
r_angle_refined_deg	1.175
r_angle_other_deg	0.837

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.674
r_dihedral_angle_3_deg	13.59
r_dihedral_angle_4_deg	12.681
r_dihedral_angle_1_deg	5.368
r_scangle_it	4.32
r_scbond_it	3.261
r_mcangle_it	1.7
r_mcbond_it	1.368
r_angle_refined_deg	1.175
r_angle_other_deg	0.837
r_nbd_refined	0.204
r_symmetry_vdw_other	0.187
r_nbtor_refined	0.18
r_nbd_other	0.179
r_mcbond_other	0.173
r_symmetry_hbond_refined	0.164
r_xyhbond_nbd_refined	0.154
r_symmetry_vdw_refined	0.119
r_nbtor_other	0.083
r_chiral_restr	0.065
r_metal_ion_refined	0.034
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded