3C51

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3C4Z	PDB ENTRY 3C4Z

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.25	277	PEG 8000, NaBr, glycerol, MES pH 6.25, ADP pH 7.5, magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.86	57.06

Symmetry
Space Group	P 21 21 21

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	3.55	30					17511

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 3C4Z	3.55	19.88	17299		97.73	0.28105	0.28105		115.622

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]
0.06			0.01		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.254
r_dihedral_angle_3_deg	18.168
r_dihedral_angle_4_deg	15.017
r_dihedral_angle_1_deg	5.467
r_scangle_it	2.065
r_scbond_it	1.411
r_angle_refined_deg	1.071
r_angle_other_deg	0.809
r_mcangle_it	0.77
r_mcbond_it	0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.254
r_dihedral_angle_3_deg	18.168
r_dihedral_angle_4_deg	15.017
r_dihedral_angle_1_deg	5.467
r_scangle_it	2.065
r_scbond_it	1.411
r_angle_refined_deg	1.071
r_angle_other_deg	0.809
r_mcangle_it	0.77
r_mcbond_it	0.55
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.19
r_nbtor_refined	0.186
r_nbd_other	0.172
r_xyhbond_nbd_refined	0.155
r_symmetry_vdw_other	0.127
r_metal_ion_refined	0.112
r_nbtor_other	0.082
r_mcbond_other	0.077
r_chiral_restr	0.058
r_symmetry_hbond_refined	0.057
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_xyhbond_nbd_other	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001
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