4TPY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	295	30mg/ml trypsin and 10mg/ml benzamidine in buffer (10mM CaCl2, 20mM HEPES pH 7.0) is combined with 1x precipitant (20% PEG 8000, 20mM ammonium s., 100 mM Bis Tris pH 7.0). Vapour diffusion against 2x precipitant (40% PEG 8000, 40mM ammonium s., 200mM Bis Tris pH 7.0).

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.13

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		2014-05-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	0.9198	NSLS	X25

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	90.39	0.064	27.41	10.6	44900	44900

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	1.32	33.2		0.425	1.07

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		THROUGHOUT	1.3	43.95	44900	2346	90.39	0.14356	0.14211	0.17227	RANDOM	14.323

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]
0.11			-0.6		0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.451
r_dihedral_angle_4_deg	17.648
r_dihedral_angle_3_deg	12.618
r_long_range_B_refined	6.986
r_dihedral_angle_1_deg	6.858
r_long_range_B_other	6.496
r_scangle_other	3.769
r_scbond_it	2.629
r_scbond_other	2.629
r_angle_refined_deg	2.361

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.451
r_dihedral_angle_4_deg	17.648
r_dihedral_angle_3_deg	12.618
r_long_range_B_refined	6.986
r_dihedral_angle_1_deg	6.858
r_long_range_B_other	6.496
r_scangle_other	3.769
r_scbond_it	2.629
r_scbond_other	2.629
r_angle_refined_deg	2.361
r_mcangle_other	2.024
r_mcangle_it	2.018
r_mcbond_it	1.352
r_mcbond_other	1.34
r_angle_other_deg	1.07
r_chiral_restr	0.16
r_bond_refined_d	0.025
r_gen_planes_refined	0.012
r_gen_planes_other	0.003
r_bond_other_d	0.002
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