7RZ0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7JMU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293.15	ethanolammonium formate 6.7 mol% (ca. 30wt%) in water

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.58

Symmetry
Space Group	P 43 21 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 210r		2018-05-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.95370	Australian Synchrotron	MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.38	38.42	100	0.998	16.2	13.9		23925

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.38	1.41	100		0.943

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	7JMU	1.38	38.42	22701	1223	99.992	0.146	0.1439	0.1758	11.827

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]
0.891			0.891		-1.782

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.758
r_dihedral_angle_4_deg	19.261
r_dihedral_angle_3_deg	12.907
r_dihedral_angle_1_deg	6.182
r_rigid_bond_restr	5.373
r_scangle_it	3.471
r_scangle_other	3.454
r_lrange_it	3.376
r_lrange_other	3.32
r_scbond_it	2.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.758
r_dihedral_angle_4_deg	19.261
r_dihedral_angle_3_deg	12.907
r_dihedral_angle_1_deg	6.182
r_rigid_bond_restr	5.373
r_scangle_it	3.471
r_scangle_other	3.454
r_lrange_it	3.376
r_lrange_other	3.32
r_scbond_it	2.96
r_scbond_other	2.942
r_angle_refined_deg	2.055
r_mcangle_other	1.881
r_mcangle_it	1.818
r_mcbond_it	1.598
r_mcbond_other	1.459
r_angle_other_deg	0.734
r_symmetry_nbd_refined	0.342
r_nbd_other	0.3
r_symmetry_xyhbond_nbd_refined	0.26
r_nbd_refined	0.236
r_symmetry_nbd_other	0.214
r_nbtor_refined	0.185
r_chiral_restr	0.122
r_xyhbond_nbd_refined	0.114
r_xyhbond_nbd_other	0.11
r_symmetry_nbtor_other	0.084
r_bond_refined_d	0.014
r_gen_planes_refined	0.012
r_gen_planes_other	0.002
r_bond_other_d	0.001