8ZN4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3CMC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7.5	298	A reservoir solution containing 0.2 M MgCl2.6H2O, 0.1 M HEPES sodium (pH 7.5), and 30% v/v PEG 400 was prepared.

Crystal Properties
Matthews coefficient	Solvent content
3	59.04

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	PIXEL	DECTRIS EIGER2 X 9M		2023-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.87313	ESRF	ID30B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	2.3	46.703	100	0.2	0.02	0.06	0.998	11.2	13.2		81357

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.34	100		1.58	1.69	0.47	0.82	2.2	12.6

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	FREE R-VALUE	3CMC	2.3	46.703	81321	2400	99.963	0.153	0.1517	0.201	44.028

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]
1.561			-3.614		2.053

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	14.571
r_dihedral_angle_3_deg	13.205
r_lrange_it	9.593
r_lrange_other	9.584
r_dihedral_angle_2_deg	8.827
r_scangle_it	7.528
r_scangle_other	7.528
r_dihedral_angle_1_deg	7.008
r_mcangle_it	5.144
r_mcangle_other	5.143

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	14.571
r_dihedral_angle_3_deg	13.205
r_lrange_it	9.593
r_lrange_other	9.584
r_dihedral_angle_2_deg	8.827
r_scangle_it	7.528
r_scangle_other	7.528
r_dihedral_angle_1_deg	7.008
r_mcangle_it	5.144
r_mcangle_other	5.143
r_scbond_it	4.988
r_scbond_other	4.988
r_mcbond_it	3.591
r_mcbond_other	3.59
r_angle_refined_deg	1.547
r_angle_other_deg	0.52
r_metal_ion_refined	0.259
r_dihedral_angle_other_2_deg	0.241
r_symmetry_nbd_other	0.214
r_nbd_other	0.203
r_nbd_refined	0.201
r_symmetry_nbd_refined	0.184
r_nbtor_refined	0.176
r_symmetry_xyhbond_nbd_refined	0.171
r_xyhbond_nbd_refined	0.162
r_symmetry_nbtor_other	0.085
r_chiral_restr	0.071
r_symmetry_xyhbond_nbd_other	0.023
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
r_bond_other_d	0.005
r_gen_planes_other	0.001