2XE8

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	2009-07-22	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	1.79	20	98.6	0.07	10.1	2.9		36815		3	19.4

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	1.79	1.88	97.1		0.29	3.6	2.7

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	1.79	20	34947	1839	98.15	0.20038	0.19816	0.24252	RANDOM	21.853

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]
-0.07			-0.19		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.394
r_dihedral_angle_4_deg	22.258
r_dihedral_angle_3_deg	15.634
r_dihedral_angle_1_deg	6.866
r_scangle_it	5.228
r_scbond_it	3.434
r_angle_refined_deg	1.959
r_mcangle_it	1.854
r_mcbond_it	1.13
r_chiral_restr	0.141

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.394
r_dihedral_angle_4_deg	22.258
r_dihedral_angle_3_deg	15.634
r_dihedral_angle_1_deg	6.866
r_scangle_it	5.228
r_scbond_it	3.434
r_angle_refined_deg	1.959
r_mcangle_it	1.854
r_mcbond_it	1.13
r_chiral_restr	0.141
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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