Experiment: 2CC8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CC6	PDB ENTRY 2CC6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		2 M NACL,0.2 M MGCL2,0.1 M NA, HEPES 30% (W/V) PEG400, pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
4.03	64.7

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	2003-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.9	20	99.8	0.09	18	10.2		10433		4.3

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	1.8	2.02	100		0.57	4.3	10.5

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 2CC6	1.9	20	9738	481	100	0.193	0.192	0.225	RANDOM	28.35

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	6.106
r_scangle_it	4.911
r_scbond_it	3.046
r_mcangle_it	2.395
r_angle_refined_deg	1.541
r_mcbond_it	1.38
r_symmetry_hbond_refined	0.233
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.198
r_symmetry_vdw_refined	0.176

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.106
r_scangle_it	4.911
r_scbond_it	3.046
r_mcangle_it	2.395
r_angle_refined_deg	1.541
r_mcbond_it	1.38
r_symmetry_hbond_refined	0.233
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.198
r_symmetry_vdw_refined	0.176
r_chiral_restr	0.117
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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