Experiment: 2CDA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CD9	PDB ENTRY 2CD9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				8 % PEG 8000, 0.1 MM TRIS (PH 8.0), 4.5 % PROPAN-2-OL

Crystal Properties
Matthews coefficient	Solvent content
2.7	57.4

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	CCD	ADSC CCD		2004-06-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		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	2.28	51.2	98.8	0.11	12.8	5.2		38690

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	2.28	2.4	99.6		0.26	6.3	5.2

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 2CD9	2.28	138.68	38076	2008	98.1	0.198	0.196	0.246	RANDOM	20.24

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]
-0.16			1.6		-1.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.148
r_dihedral_angle_4_deg	20.855
r_dihedral_angle_3_deg	16.962
r_dihedral_angle_1_deg	7.531
r_scangle_it	3.782
r_scbond_it	2.512
r_angle_refined_deg	1.817
r_mcangle_it	1.688
r_mcbond_it	1.034
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.148
r_dihedral_angle_4_deg	20.855
r_dihedral_angle_3_deg	16.962
r_dihedral_angle_1_deg	7.531
r_scangle_it	3.782
r_scbond_it	2.512
r_angle_refined_deg	1.817
r_mcangle_it	1.688
r_mcbond_it	1.034
r_nbtor_refined	0.309
r_symmetry_hbond_refined	0.219
r_nbd_refined	0.212
r_symmetry_vdw_refined	0.201
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.123
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
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_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