Experiment: 3HM8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2	291	reservoir solution: 16% PEG 3350, 0.20 M Ammonium Citrate, 0.1 M HEPES. 0.005 M glucose-6-phosphate, 0.005 M ADP-Mg, 0.02 M TCEP, 1:100 (w/w) trypsin was added to the protein stock solution., pH 7.2, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3	58.4

Symmetry
Space Group	P 41

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 315		2009-03-20		SINGLE WAVELENGTH

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	20	98.4				53686

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	2.8	2.9	86.8		0.666

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MR	pdb entry 2NZT, chain A, residues 468 through 913	2.8	20	52939	1502	97.2	0.245	0.245	0.27	69.23

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]
5.541			5.541		-11.082

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.612
r_dihedral_angle_4_deg	12.304
r_dihedral_angle_3_deg	11.488
r_dihedral_angle_1_deg	3.864
r_angle_refined_deg	1.054
r_angle_other_deg	0.783
r_scangle_it	0.576
r_scbond_it	0.342
r_mcangle_it	0.137
r_mcbond_it	0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.612
r_dihedral_angle_4_deg	12.304
r_dihedral_angle_3_deg	11.488
r_dihedral_angle_1_deg	3.864
r_angle_refined_deg	1.054
r_angle_other_deg	0.783
r_scangle_it	0.576
r_scbond_it	0.342
r_mcangle_it	0.137
r_mcbond_it	0.07
r_chiral_restr	0.059
r_mcbond_other	0.03
r_bond_refined_d	0.011
r_bond_other_d	0.003
r_gen_planes_refined	0.001
r_gen_planes_other	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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded