Experiment: 2YHY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3EO3	PDB ENTRY 3EO3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2 M CALCIUM ACETATE, 0.1M SODIUM CACODYLATE PH 6.5, 40% PEG 300.

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.37

Symmetry
Space Group	P 41 21 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	MARMOSAIC 225 mm CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2		BESSY	14.2

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	1.82	50	100	0.05	34.07	12.8		489925		4.4

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	1.82	1.92	100		0.69	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 3EO3	1.82	41.26	36272	1909	100	0.15372	0.15228	0.18163	RANDOM	31.605

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]
0.17			0.17		-0.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.459
r_dihedral_angle_4_deg	27.329
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_1_deg	6.18
r_scangle_it	5.613
r_scbond_it	3.532
r_mcangle_it	2.146
r_angle_refined_deg	2.097
r_mcbond_it	1.279
r_angle_other_deg	1.094

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.459
r_dihedral_angle_4_deg	27.329
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_1_deg	6.18
r_scangle_it	5.613
r_scbond_it	3.532
r_mcangle_it	2.146
r_angle_refined_deg	2.097
r_mcbond_it	1.279
r_angle_other_deg	1.094
r_mcbond_other	0.461
r_chiral_restr	0.128
r_bond_refined_d	0.025
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.002
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