5I4Q

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M NaCl, 0.1 M Bis-Tris pH 6.5, 1.5 M ammonium sulfate, trypsin 40 ng/microL, cryo 28% sucrose

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.33

Symmetry
Space Group	P 4 21 2

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	2015-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97929	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	2.35	30	100	0.125	20	9.1		23688		-3	37.2

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	2.35	2.39	100		0.953	2.1	7.3

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	SAD	THROUGHOUT	2.35	30	22536	1125	99.68	0.18322	0.18142	0.21791	RANDOM	55.144

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]
0.38			0.38		-0.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.738
r_dihedral_angle_4_deg	22.626
r_dihedral_angle_3_deg	14.744
r_long_range_B_refined	9.078
r_long_range_B_other	9.044
r_scangle_other	7.129
r_dihedral_angle_1_deg	5.665
r_mcangle_it	4.803
r_mcangle_other	4.802
r_scbond_it	4.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.738
r_dihedral_angle_4_deg	22.626
r_dihedral_angle_3_deg	14.744
r_long_range_B_refined	9.078
r_long_range_B_other	9.044
r_scangle_other	7.129
r_dihedral_angle_1_deg	5.665
r_mcangle_it	4.803
r_mcangle_other	4.802
r_scbond_it	4.55
r_scbond_other	4.484
r_mcbond_it	3.097
r_mcbond_other	3.065
r_angle_refined_deg	1.633
r_angle_other_deg	1.367
r_chiral_restr	0.094
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_gen_planes_other	0.004
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded