Experiment: 5ORI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4LUF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	Jeffamine ED2001, citric buffer pH 5.0, 0.02M BaCl2

Crystal Properties
Matthews coefficient	Solvent content
2.27	46

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	mirrors	2014-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.9184	BESSY	14.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.94	50	98.7	0.056	0.999	18.77	5.17		45413	-3		50

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.94	2.04	93.2		0.8	0.626	2.02	4.38

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	4LUF	1.94	39.3	43138	2272	98.73	0.19143	0.18846	0.2483	RANDOM	50.088

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]
-1.53			0.1		1.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.233
r_sphericity_bonded	24.515
r_dihedral_angle_4_deg	23.701
r_dihedral_angle_3_deg	16.671
r_rigid_bond_restr	9.341
r_long_range_B_refined	6.835
r_dihedral_angle_1_deg	6.786
r_scbond_it	6.57
r_mcangle_it	5.894
r_mcbond_it	5.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.233
r_sphericity_bonded	24.515
r_dihedral_angle_4_deg	23.701
r_dihedral_angle_3_deg	16.671
r_rigid_bond_restr	9.341
r_long_range_B_refined	6.835
r_dihedral_angle_1_deg	6.786
r_scbond_it	6.57
r_mcangle_it	5.894
r_mcbond_it	5.38
r_angle_refined_deg	2.035
r_chiral_restr	0.148
r_bond_refined_d	0.02
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_sphericity_free