2IYY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		200MM MGSO4, 20%(W/V) PEG 3350, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.9

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	MARRESEARCH	MIRRORS	2005-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	1.62	19.16	93.8	0.06	5.7	2.31		25604

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	1.62	1.66	92.5		0.95	1.4	2.2

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 2IYX	1.62	19.16	24283	1321	93.8	0.178	0.175	0.233	RANDOM	24.6

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]
1.41	0.7		1.41		-2.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.038
r_dihedral_angle_4_deg	16.139
r_dihedral_angle_3_deg	15.153
r_scangle_it	13.474
r_scbond_it	10.359
r_mcangle_it	6.137
r_mcbond_it	6.022
r_dihedral_angle_1_deg	5.697
r_angle_refined_deg	1.651
r_angle_other_deg	0.905

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.038
r_dihedral_angle_4_deg	16.139
r_dihedral_angle_3_deg	15.153
r_scangle_it	13.474
r_scbond_it	10.359
r_mcangle_it	6.137
r_mcbond_it	6.022
r_dihedral_angle_1_deg	5.697
r_angle_refined_deg	1.651
r_angle_other_deg	0.905
r_symmetry_vdw_other	0.283
r_nbd_refined	0.219
r_nbd_other	0.212
r_xyhbond_nbd_refined	0.19
r_symmetry_vdw_refined	0.178
r_nbtor_refined	0.176
r_symmetry_hbond_refined	0.167
r_chiral_restr	0.102
r_nbtor_other	0.085
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.006
r_gen_planes_other	0.004
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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