Experiment: 1WBJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	10 MG/ML PROTEIN, RESERVOIR:50 MM TRIS-BIS-PROPANE PH 7.8, 100 MM NACL, 12% PEG8000, 50 MM GLYCEROL PHOSPHATE, 1.5 MM SPERMIDINE, 20 DEG, HANGING DROP IN THE DARK

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.72

Symmetry
Space Group	C 1 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	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.3	19	82	0.06	6.5	1.8		144691		-3

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	1.3	1.4	42.3		0.4	1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.5	20	102542	5391	93.8	0.18	0.179	0.202	RANDOM	16.21

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]
-0.88		-0.28	1.2		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.463
r_dihedral_angle_1_deg	4.957
r_scangle_it	4.601
r_scbond_it	2.891
r_angle_refined_deg	2.101
r_mcangle_it	1.926
r_mcbond_it	1.222
r_symmetry_hbond_refined	0.231
r_nbd_refined	0.227
r_symmetry_vdw_refined	0.167

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.463
r_dihedral_angle_1_deg	4.957
r_scangle_it	4.601
r_scbond_it	2.891
r_angle_refined_deg	2.101
r_mcangle_it	1.926
r_mcbond_it	1.222
r_symmetry_hbond_refined	0.231
r_nbd_refined	0.227
r_symmetry_vdw_refined	0.167
r_chiral_restr	0.148
r_xyhbond_nbd_refined	0.131
r_bond_refined_d	0.023
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_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