Experiment: 2YB0

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				0.1 M NACL, 0.1 M BIS-TRIS PH 6.5, 1.5 M (NH4)2SO4

Crystal Properties
Matthews coefficient	Solvent content
4.29	71.32

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	ADSC CCD		2009-12-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	2.28	60.8	100	0.11	17.4	13.5		98557		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	2.28	2.4	99.8		0.71	3	10.5

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	2.28	54.59	93350	4921	100	0.211	0.21	0.235	RANDOM	85.96

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]
0.35	0.18		0.35		-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.975
r_dihedral_angle_4_deg	16.041
r_dihedral_angle_3_deg	14.449
r_scangle_it	8.159
r_scbond_it	6.755
r_dihedral_angle_1_deg	5.317
r_mcangle_it	4.382
r_mcbond_it	3.075
r_angle_refined_deg	1.25
r_mcbond_other	1.189

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.975
r_dihedral_angle_4_deg	16.041
r_dihedral_angle_3_deg	14.449
r_scangle_it	8.159
r_scbond_it	6.755
r_dihedral_angle_1_deg	5.317
r_mcangle_it	4.382
r_mcbond_it	3.075
r_angle_refined_deg	1.25
r_mcbond_other	1.189
r_angle_other_deg	0.906
r_chiral_restr	0.078
r_bond_refined_d	0.012
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_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