2YLI

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		AMMONIUM SULPHATE, TRIS PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.7	55

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	MAR		2011-03-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E

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	1.45	23	94.6	0.08	14	9.1		27081			21.2

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	1.45	1.5	94		0.27	7	6

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 2YKZ	1.45	46.13	25332	1365	95.37	0.15133	0.14969	0.18354	RANDOM	15.135

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]
-0.88	-0.44		-0.88		1.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.531
r_dihedral_angle_4_deg	13.94
r_dihedral_angle_3_deg	13.782
r_dihedral_angle_1_deg	5.231
r_scangle_it	4.859
r_scbond_it	3.595
r_mcangle_it	2.604
r_mcbond_it	1.824
r_angle_refined_deg	1.772
r_rigid_bond_restr	1.466

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.531
r_dihedral_angle_4_deg	13.94
r_dihedral_angle_3_deg	13.782
r_dihedral_angle_1_deg	5.231
r_scangle_it	4.859
r_scbond_it	3.595
r_mcangle_it	2.604
r_mcbond_it	1.824
r_angle_refined_deg	1.772
r_rigid_bond_restr	1.466
r_angle_other_deg	1.01
r_mcbond_other	0.844
r_chiral_restr	0.107
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	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_sphericity_free
r_sphericity_bonded