Experiment: 5MLA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	18% PEG8000, 200mM Calcium Acetate, 100mM Sodium Cacodylate pH6.5

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.37

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		2016-02-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979	Diamond	I04

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	2.19	56.41	95.7	0.074	0.998	12.8	4.6		15629

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	2.19	2.25	74.4		0.716	0.477	1.3	2.5

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	2.19	56.41	14863	766	95.72	0.18407	0.18152	0.22892	RANDOM	40.916

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]
-0.8	-0.4		-0.8		2.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.89
r_dihedral_angle_4_deg	19.229
r_dihedral_angle_3_deg	15.032
r_dihedral_angle_1_deg	6.386
r_long_range_B_refined	4.068
r_long_range_B_other	3.955
r_scangle_other	2.168
r_mcangle_it	1.643
r_mcangle_other	1.642
r_angle_refined_deg	1.612

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.89
r_dihedral_angle_4_deg	19.229
r_dihedral_angle_3_deg	15.032
r_dihedral_angle_1_deg	6.386
r_long_range_B_refined	4.068
r_long_range_B_other	3.955
r_scangle_other	2.168
r_mcangle_it	1.643
r_mcangle_other	1.642
r_angle_refined_deg	1.612
r_scbond_it	1.412
r_scbond_other	1.288
r_angle_other_deg	1.021
r_mcbond_it	0.986
r_mcbond_other	0.985
r_chiral_restr	0.094
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	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