Experiment: 2CC6

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		2.0 M NACL,0.2 M MGCL2,0.1 M NA, HEPES 30% (W/V) PEG400, pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
3.98	69.13

Symmetry
Space Group	F 41 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	287	CCD	ADSC CCD	MIRRORS	2002-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.32	20	99.2	0.09	11.5	6.8		28949		3.2

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	1.3	1.32	99.4		0.65	3.2	6.8

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 1MOG	1.27	20	30709	1643	99	0.208	0.207	0.232	RANDOM	18.79

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.077
r_scangle_it	3.841
r_scbond_it	2.326
r_mcangle_it	1.779
r_angle_refined_deg	1.188
r_mcbond_it	0.945
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.154
r_xyhbond_nbd_refined	0.129
r_symmetry_hbond_refined	0.121

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.077
r_scangle_it	3.841
r_scbond_it	2.326
r_mcangle_it	1.779
r_angle_refined_deg	1.188
r_mcbond_it	0.945
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.154
r_xyhbond_nbd_refined	0.129
r_symmetry_hbond_refined	0.121
r_chiral_restr	0.085
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_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_refined
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_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