4X30

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7.4	293	PEG3350, (NH4)2SO4, NaCl, Tris-HCl

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.64

Symmetry
Space Group	P 43 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	PIXEL	DECTRIS PILATUS 2M		2013-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.97930	SSRF	BL17U

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	1.55	34.5	99	0.068	12.7	4.5		64376

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	1.55	1.58	100		0.73	1.9	4.3

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	2ceo	1.55	34.49	60985	3260	98.73	0.18442	0.18333	0.2048	RANDOM	20.883

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]
0.53			0.53		-1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.68
r_dihedral_angle_4_deg	16.578
r_dihedral_angle_3_deg	12.854
r_dihedral_angle_1_deg	5.89
r_long_range_B_refined	5.271
r_long_range_B_other	5.271
r_scangle_other	2.114
r_mcangle_other	1.637
r_mcangle_it	1.636
r_scbond_it	1.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.68
r_dihedral_angle_4_deg	16.578
r_dihedral_angle_3_deg	12.854
r_dihedral_angle_1_deg	5.89
r_long_range_B_refined	5.271
r_long_range_B_other	5.271
r_scangle_other	2.114
r_mcangle_other	1.637
r_mcangle_it	1.636
r_scbond_it	1.31
r_scbond_other	1.308
r_angle_refined_deg	1.307
r_mcbond_it	0.972
r_mcbond_other	0.967
r_angle_other_deg	0.713
r_chiral_restr	0.076
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded