Experiment: 3CCO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KF1	PDB ENTRY 1KF1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	300mM sodium chloride, 50mM sodium cacodylate pH 6.5, 30% v/v MPD, VAPOR DIFFUSION, HANGING DROP, temperature 283K

Crystal Properties
Matthews coefficient	Solvent content
3.14	60.84

Symmetry
Space Group	P 64 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 210	MONOCHROMATOR	2007-10-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9785	ESRF	ID14-1

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	1.97	22.69	98.9	0.056	23.3	10	3739	3697			33

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)
	1.97	2.04	100		0.134	10.8	10.8	359

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1KF1	2.2	10	2520	2520	123	98.8	0.25664	0.25664	0.25436	0.30275	RANDOM	21.26

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]
1.39	0.7		1.39		-2.09

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.389
r_angle_refined_deg	3.306
r_scbond_it	1.92
r_symmetry_vdw_refined	0.397
r_nbd_refined	0.394
r_nbtor_refined	0.353
r_xyhbond_nbd_refined	0.318
r_metal_ion_refined	0.232
r_symmetry_hbond_refined	0.179
r_chiral_restr	0.138

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.389
r_angle_refined_deg	3.306
r_scbond_it	1.92
r_symmetry_vdw_refined	0.397
r_nbd_refined	0.394
r_nbtor_refined	0.353
r_xyhbond_nbd_refined	0.318
r_metal_ion_refined	0.232
r_symmetry_hbond_refined	0.179
r_chiral_restr	0.138
r_symmetry_metal_ion_refined	0.101
r_bond_refined_d	0.019
r_gen_planes_refined	0.019
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded