Experiment: 5MAM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Zn-free human insulin was dissolved in 20 mM HCl at 5 mg/mL. The well solution contained 5 mM ZnAcetate, 35 mM NaCitrate, 1.1 M NaCl, 0.3M Tris pH 7.5, 40 mM serotonin. Hanging drops were set up in 1:1 protein:well volume ratios.

Crystal Properties
Matthews coefficient	Solvent content
2.2	43.9

Symmetry
Space Group	H 3

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 PILATUS3 6M		2014-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97631	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.2	51.18	98.4	0.066	0.997	13.3	4.8		36018

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.26	94.2		0.92	0.46	2.2	4.2

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.2	51.18	34232	1786	98.42	0.20593	0.20201	0.28037	RANDOM	43.744

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]
-0.59	-0.3		-0.59		1.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.82
r_dihedral_angle_3_deg	15.261
r_dihedral_angle_4_deg	12.226
r_long_range_B_refined	8.232
r_long_range_B_other	8.231
r_dihedral_angle_1_deg	6.703
r_scangle_other	5.721
r_mcangle_it	5.667
r_mcangle_other	5.667
r_scbond_it	4.084

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.82
r_dihedral_angle_3_deg	15.261
r_dihedral_angle_4_deg	12.226
r_long_range_B_refined	8.232
r_long_range_B_other	8.231
r_dihedral_angle_1_deg	6.703
r_scangle_other	5.721
r_mcangle_it	5.667
r_mcangle_other	5.667
r_scbond_it	4.084
r_scbond_other	4.083
r_mcbond_it	3.715
r_mcbond_other	3.715
r_angle_refined_deg	1.666
r_angle_other_deg	1.016
r_chiral_restr	0.101
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.003
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded