Experiment: 3KDC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	citrate buffer pH 7.2, 100 mM DTT, 3mM NaN3 and 750 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.33

Symmetry
Space Group	P 21 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	IMAGE PLATE	RIGAKU RAXIS IV		2008-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.54

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	2.2	48.3	99.8	0.12	11.2	4.4		12408

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	2.2	2.28	100		0.46	2.9	4.4	1212

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 1MSM	2.2	48.28	11781	597	99.81	0.17987	0.17703	0.23743	RANDOM	22.917

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]
			-0.58		0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.113
r_dihedral_angle_4_deg	13.594
r_dihedral_angle_3_deg	13.396
r_dihedral_angle_1_deg	5.182
r_angle_refined_deg	1.238
r_scangle_it	1.186
r_scbond_it	0.74
r_mcangle_it	0.431
r_nbtor_refined	0.301
r_mcbond_it	0.272

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.113
r_dihedral_angle_4_deg	13.594
r_dihedral_angle_3_deg	13.396
r_dihedral_angle_1_deg	5.182
r_angle_refined_deg	1.238
r_scangle_it	1.186
r_scbond_it	0.74
r_mcangle_it	0.431
r_nbtor_refined	0.301
r_mcbond_it	0.272
r_nbd_refined	0.181
r_symmetry_vdw_refined	0.128
r_xyhbond_nbd_refined	0.125
r_symmetry_hbond_refined	0.091
r_chiral_restr	0.065
r_bond_refined_d	0.007
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