Experiment: 1UY8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1YER	PDB ENTRY 1YER

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

Symmetry
Space Group	I 2 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		2003-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	30	97.6	0.049	33.1	4.9		20980

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	2.1	78.7		0.093	12.6	4.4

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 1YER	1.98	65.94	19411	1054	98.1	0.174	0.172	0.204	RANDOM	30.64

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]
-1.63			0.93		0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.678
r_scangle_it	6.044
r_scbond_it	3.517
r_mcangle_it	2.157
r_angle_refined_deg	1.742
r_mcbond_it	1.138
r_nbd_refined	0.223
r_symmetry_vdw_refined	0.221
r_symmetry_hbond_refined	0.213
r_xyhbond_nbd_refined	0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.678
r_scangle_it	6.044
r_scbond_it	3.517
r_mcangle_it	2.157
r_angle_refined_deg	1.742
r_mcbond_it	1.138
r_nbd_refined	0.223
r_symmetry_vdw_refined	0.221
r_symmetry_hbond_refined	0.213
r_xyhbond_nbd_refined	0.19
r_chiral_restr	0.132
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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