7RYK

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	8	293.15	ethanolammonium nitrate 1mol% (ca. 7wt%) in water

Crystal Properties
Matthews coefficient	Solvent content
1.78	30.75

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 EIGER X 16M		2020-02-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.95372	Australian Synchrotron	MX2

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	1.76	43.03	99.9	0.996	8.5	3.3		19931

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	1.76	1.8	100		0.615

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	1.76	29.75	18942	960	99.75	0.138	0.1332	0.2243	20.718

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]
1.505		1.184	-2.754		1.225

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.065
r_dihedral_angle_4_deg	16.747
r_dihedral_angle_3_deg	14.419
r_dihedral_angle_1_deg	7.45
r_lrange_it	5.577
r_lrange_other	5.497
r_scangle_it	5.056
r_scangle_other	4.977
r_scbond_it	4.188
r_scbond_other	4.071

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.065
r_dihedral_angle_4_deg	16.747
r_dihedral_angle_3_deg	14.419
r_dihedral_angle_1_deg	7.45
r_lrange_it	5.577
r_lrange_other	5.497
r_scangle_it	5.056
r_scangle_other	4.977
r_scbond_it	4.188
r_scbond_other	4.071
r_mcangle_it	4
r_mcangle_other	4
r_rigid_bond_restr	3.909
r_mcbond_it	3.297
r_mcbond_other	3.109
r_angle_refined_deg	1.666
r_angle_other_deg	1.477
r_nbd_other	0.232
r_nbd_refined	0.217
r_symmetry_nbd_other	0.204
r_symmetry_xyhbond_nbd_refined	0.196
r_symmetry_nbd_refined	0.179
r_nbtor_refined	0.171
r_xyhbond_nbd_refined	0.167
r_chiral_restr	0.086
r_symmetry_nbtor_other	0.079
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.005
r_gen_planes_other	0.002