Experiment: 4EXB

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.35	293	0.1M of bis-Tris-methane pH 6.35, 0.1 M sodium malonate and 16 % (w/v) PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.88

Symmetry
Space Group	P 21 21 21

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		2009-10-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-3	0.999	MAX II	I911-3

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	2.75	42.1	99.6	0.103	9.5	3.6	44634	44634

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	2.75	2.9	97.7		0.63	2	3.5	6293

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1YNP	2.75	41.87	42346	42346	2250	99.45	0.24421	0.24421	0.24263	0.27396	RANDOM	34.037

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]
-0.35			0.28		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.892
r_dihedral_angle_4_deg	20.024
r_dihedral_angle_3_deg	17.492
r_dihedral_angle_1_deg	6.438
r_scangle_it	2.627
r_scbond_it	1.423
r_angle_refined_deg	1.261
r_mcangle_it	1.126
r_angle_other_deg	0.935
r_mcbond_it	0.577

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.892
r_dihedral_angle_4_deg	20.024
r_dihedral_angle_3_deg	17.492
r_dihedral_angle_1_deg	6.438
r_scangle_it	2.627
r_scbond_it	1.423
r_angle_refined_deg	1.261
r_mcangle_it	1.126
r_angle_other_deg	0.935
r_mcbond_it	0.577
r_mcbond_other	0.069
r_chiral_restr	0.065
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.004
r_gen_planes_other	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded