Experiment: 3QGO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8TLN	PDB entry 8TLN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	Thermolysin was dissolved in 30% DMSO, 36mM Tris/HCl, 1M calcium acetate pH 6.3 at 100mg/ml. Crystals were grown against a well solution containing water, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.25

Symmetry
Space Group	P 61 2 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 210		2010-06-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12B	1.075	NSLS	X12B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	42	99.5	0.092	0.071	54.4	23.3	58496	58204			17.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.45	1.48	98.7		0.822	4.6	22.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 8TLN	1.45	40.3	54993	54993	2932	99.19	0.11223	0.11223	0.11063	0.142	RANDOM	13.81

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]
-0.19	-0.09		-0.19		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.535
r_dihedral_angle_4_deg	15.437
r_dihedral_angle_3_deg	11.744
r_dihedral_angle_1_deg	5.704
r_scangle_it	5.436
r_scbond_it	3.937
r_mcangle_it	2.46
r_angle_refined_deg	1.732
r_mcbond_it	1.712
r_rigid_bond_restr	1.523

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.535
r_dihedral_angle_4_deg	15.437
r_dihedral_angle_3_deg	11.744
r_dihedral_angle_1_deg	5.704
r_scangle_it	5.436
r_scbond_it	3.937
r_mcangle_it	2.46
r_angle_refined_deg	1.732
r_mcbond_it	1.712
r_rigid_bond_restr	1.523
r_angle_other_deg	1.037
r_mcbond_other	0.609
r_chiral_restr	0.139
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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_sphericity_free
r_sphericity_bonded