Experiment: 2VXA

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		100MM NACL, 100MM KCL, 0.1M ECTOINE, 1MM MGCL2, 20MM HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.43	49

Symmetry
Space Group	P 21 21 21

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	MIRRORS	2005-10-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.6	20	98.6	0.09	16.9	6.3		26701		3.5

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	2.6	2.65	95.7		0.51	3.76	6.5

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 2CCB	2.6	19.96	25902	1370	99.9	0.253	0.251	0.288	RANDOM	39.47

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]
0.2			-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.24
r_dihedral_angle_3_deg	22.164
r_dihedral_angle_1_deg	7.155
r_dihedral_angle_4_deg	4.479
r_scangle_it	3.176
r_scbond_it	1.861
r_mcangle_it	1.717
r_angle_refined_deg	1.696
r_mcbond_it	1.01
r_symmetry_vdw_refined	0.541

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.24
r_dihedral_angle_3_deg	22.164
r_dihedral_angle_1_deg	7.155
r_dihedral_angle_4_deg	4.479
r_scangle_it	3.176
r_scbond_it	1.861
r_mcangle_it	1.717
r_angle_refined_deg	1.696
r_mcbond_it	1.01
r_symmetry_vdw_refined	0.541
r_symmetry_hbond_refined	0.412
r_nbtor_refined	0.315
r_nbd_refined	0.208
r_chiral_restr	0.137
r_xyhbond_nbd_refined	0.116
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
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