2XE6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3C39	PDB ENTRY 3C39

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		30% PEG4000, 100MM TRIS PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.3

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	GE 221	2009-06-26	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	1.74	20	98.9	0.1	8.1	4.1		43561		3	22.6

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	1.74	1.83	100		0.29	3.2	3.7

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 3C39	1.74	20	41325	2178	98.55	0.20807	0.20571	0.2525	RANDOM	22.249

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]
-0.26			0.59		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.792
r_dihedral_angle_4_deg	22.637
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	6.367
r_scangle_it	4.849
r_scbond_it	3.144
r_angle_refined_deg	1.856
r_mcangle_it	1.733
r_mcbond_it	1.097
r_angle_other_deg	1.037

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.792
r_dihedral_angle_4_deg	22.637
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	6.367
r_scangle_it	4.849
r_scbond_it	3.144
r_angle_refined_deg	1.856
r_mcangle_it	1.733
r_mcbond_it	1.097
r_angle_other_deg	1.037
r_mcbond_other	0.39
r_chiral_restr	0.13
r_bond_refined_d	0.023
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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