Experiment: 6EVE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4ZAC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M sodium cacodylate pH 6.5, 0.25M Calcium Acetate, 15% PEG 4k

Crystal Properties
Matthews coefficient	Solvent content
2.98	58.73

Symmetry
Space Group	P 1 21 1

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		2015-07-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	.928	Diamond	I04-1

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	2.05	77.89	100	5.52	3.4		167153

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.134			1.071		2.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	4ZAC	2.05	77.89	158817	8336	99.7	0.1848	0.18265	0.22602	RANDOM	27.333

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]
0.01		-1.47	2.29		-1.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.835
r_dihedral_angle_4_deg	19.794
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_1_deg	6.573
r_long_range_B_refined	5.845
r_long_range_B_other	5.764
r_scangle_other	4.374
r_scbond_other	2.827
r_scbond_it	2.826
r_mcangle_it	2.814

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.835
r_dihedral_angle_4_deg	19.794
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_1_deg	6.573
r_long_range_B_refined	5.845
r_long_range_B_other	5.764
r_scangle_other	4.374
r_scbond_other	2.827
r_scbond_it	2.826
r_mcangle_it	2.814
r_mcangle_other	2.814
r_mcbond_it	1.936
r_mcbond_other	1.935
r_angle_refined_deg	1.874
r_angle_other_deg	1.109
r_chiral_restr	0.109
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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