2YAY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2 M CACL2, 0.1 M MES PH 6.0, 20% PEG 6000.

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.79

Symmetry
Space Group	P 65 2 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 QUANTUM 4		2010-03-03	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	1.9	43.4	99	0.05	30.1	17.1		25978		1

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	1.9	2	99		0.91	2.6	11.9

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 2CJE	1.86	28.42	25688	1353	97.08	0.21611	0.21436	0.24852	RANDOM	48.799

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]
-0.02	-0.01		-0.02		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.421
r_mcbond_it	28.406
r_scbond_it	26.428
r_mcangle_it	25.31
r_scangle_it	19.542
r_dihedral_angle_4_deg	13.958
r_dihedral_angle_3_deg	12.748
r_dihedral_angle_1_deg	5.622
r_mcbond_other	2.561
r_angle_refined_deg	1.469

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.421
r_mcbond_it	28.406
r_scbond_it	26.428
r_mcangle_it	25.31
r_scangle_it	19.542
r_dihedral_angle_4_deg	13.958
r_dihedral_angle_3_deg	12.748
r_dihedral_angle_1_deg	5.622
r_mcbond_other	2.561
r_angle_refined_deg	1.469
r_angle_other_deg	0.994
r_chiral_restr	0.091
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
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