2YL3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2YL0	PDB ENTRY 2YL0

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

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.19

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 CCD	MIRRORS	2010-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	1.04	50	99.5	0.083	22	8.5		74665			11.8

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	1.04	1.08	97.6		0.38	2.7	3.4

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 2YL0	1.04	46.34	70650	3755	99.34	0.12609	0.12504	0.14575	RANDOM	13.807

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]
-0.3	-0.15		-0.3		0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.728
r_dihedral_angle_4_deg	17.148
r_dihedral_angle_3_deg	13.209
r_dihedral_angle_1_deg	5.493
r_scangle_it	4.41
r_scbond_it	3.161
r_mcangle_it	2.312
r_angle_refined_deg	1.752
r_mcbond_it	1.49
r_rigid_bond_restr	1.234

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.728
r_dihedral_angle_4_deg	17.148
r_dihedral_angle_3_deg	13.209
r_dihedral_angle_1_deg	5.493
r_scangle_it	4.41
r_scbond_it	3.161
r_mcangle_it	2.312
r_angle_refined_deg	1.752
r_mcbond_it	1.49
r_rigid_bond_restr	1.234
r_angle_other_deg	0.941
r_mcbond_other	0.452
r_chiral_restr	0.108
r_bond_refined_d	0.017
r_gen_planes_refined	0.012
r_bond_other_d	0.005
r_gen_planes_other	0.004
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