Experiment: 2YJ8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		0.1 M BIS-TRIS PH 5.5, 0.2M SODIUM ACETATE, 25 % PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.5

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	PIXEL	DECTRIS PILATUS 6M		2011-02-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	50	99.8	0.08	9.57	6.59		50228		-3	20.4

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	1.3	1.39	99.8		0.78	1.46	6.8

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	OTHER	THROUGHOUT	NONE	1.3	45.78	45543	2417	95.46	0.14264	0.14055	0.18159	RANDOM	25.877

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]
-1.02			-1.15		2.18

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	39.661
r_dihedral_angle_2_deg	35.595
r_sphericity_bonded	17.631
r_dihedral_angle_4_deg	13.137
r_dihedral_angle_3_deg	12.362
r_dihedral_angle_1_deg	5.584
r_rigid_bond_restr	2.738
r_angle_refined_deg	1.414
r_angle_other_deg	0.889
r_chiral_restr	0.088

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	39.661
r_dihedral_angle_2_deg	35.595
r_sphericity_bonded	17.631
r_dihedral_angle_4_deg	13.137
r_dihedral_angle_3_deg	12.362
r_dihedral_angle_1_deg	5.584
r_rigid_bond_restr	2.738
r_angle_refined_deg	1.414
r_angle_other_deg	0.889
r_chiral_restr	0.088
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other