2JI6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C31	PDB ENTRY 2C31

Crystal Properties
Matthews coefficient	Solvent content
2.9	58

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	VERTICALLY FOCUSING CYLINDRICAL MIRROR	2006-03-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711		MAX II	I711

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	2.06	152	96.2	0.1	11.8	6		84850			24.88

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	2.06	2.17	74.2		0.5	2.5	4.4

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 2C31	2.06	30	80775	3994	98.5	0.176	0.174	0.212	RANDOM	25.33

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]
2.91	1.46		2.91		-4.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.669
r_dihedral_angle_4_deg	15.752
r_dihedral_angle_3_deg	13.939
r_dihedral_angle_1_deg	5.761
r_scangle_it	1.897
r_scbond_it	1.486
r_angle_refined_deg	1.388
r_mcangle_it	1.323
r_mcbond_it	1.107
r_angle_other_deg	0.905

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.669
r_dihedral_angle_4_deg	15.752
r_dihedral_angle_3_deg	13.939
r_dihedral_angle_1_deg	5.761
r_scangle_it	1.897
r_scbond_it	1.486
r_angle_refined_deg	1.388
r_mcangle_it	1.323
r_mcbond_it	1.107
r_angle_other_deg	0.905
r_symmetry_vdw_other	0.248
r_nbd_refined	0.192
r_nbd_other	0.184
r_nbtor_refined	0.168
r_xyhbond_nbd_refined	0.157
r_symmetry_hbond_refined	0.141
r_symmetry_vdw_refined	0.128
r_chiral_restr	0.119
r_nbtor_other	0.085
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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