4EVU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.1 M Na Citrate , 0.2 M K/Na tartrate, 1.9 M (NH4)2SO4, 5% Glycerol, 1/210 trypsin, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.37

Symmetry
Space Group	P 1 21 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 QUANTUM 315r	mirrors	2011-06-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97935	APS	19-ID

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	1.45	50	99.8	0.079	25.2	3.7	26432	26374		-3	17.2

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	1.45	1.48	100		0.576	2.2	3.6	1279

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.45	36.92	26330	26330	1271	99.21	0.13437	0.13437	0.13257	0.17157	RANDOM	15.404

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]
0.08		-2.93	0.26		-0.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.656
r_dihedral_angle_3_deg	13.936
r_dihedral_angle_4_deg	12.726
r_scangle_it	6.257
r_dihedral_angle_1_deg	6.25
r_scbond_it	4.185
r_mcangle_it	3.259
r_mcbond_it	1.979
r_rigid_bond_restr	1.622
r_angle_refined_deg	1.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.656
r_dihedral_angle_3_deg	13.936
r_dihedral_angle_4_deg	12.726
r_scangle_it	6.257
r_dihedral_angle_1_deg	6.25
r_scbond_it	4.185
r_mcangle_it	3.259
r_mcbond_it	1.979
r_rigid_bond_restr	1.622
r_angle_refined_deg	1.45
r_angle_other_deg	0.886
r_mcbond_other	0.549
r_chiral_restr	0.096
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001
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_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1071
Nucleic Acid Atoms
Solvent Atoms	142
Heterogen Atoms	11