7R0P

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RRM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295.15	0.1M Sodium acetate pH 4.5, 15% w/v PEG 3350, 0.25M Sodium formate

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.6

Symmetry
Space Group	P 21 21 21

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 EIGER2 XE 16M		2019-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	1.6	42.77	100	0.036	0.998	11.6	13.1		98360			12.12

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.63	100		0.309	0.854	2.5	10.77

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	1RRM	1.6	42.77	98268	4792	99.988	0.157	0.1561	0.1771	17.241

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]
-0.691			-0.968		1.659

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.852
r_dihedral_angle_4_deg	20.73
r_dihedral_angle_3_deg	11.749
r_dihedral_angle_1_deg	6.368
r_lrange_it	4.291
r_lrange_other	4.154
r_scangle_it	2.876
r_scangle_other	2.876
r_scbond_it	1.87
r_scbond_other	1.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.852
r_dihedral_angle_4_deg	20.73
r_dihedral_angle_3_deg	11.749
r_dihedral_angle_1_deg	6.368
r_lrange_it	4.291
r_lrange_other	4.154
r_scangle_it	2.876
r_scangle_other	2.876
r_scbond_it	1.87
r_scbond_other	1.87
r_mcangle_it	1.629
r_mcangle_other	1.629
r_angle_other_deg	1.47
r_angle_refined_deg	1.43
r_mcbond_it	1.09
r_mcbond_other	1.087
r_nbd_refined	0.229
r_symmetry_xyhbond_nbd_refined	0.175
r_symmetry_nbd_other	0.172
r_symmetry_nbd_refined	0.17
r_nbtor_refined	0.163
r_nbd_other	0.162
r_xyhbond_nbd_refined	0.139
r_symmetry_xyhbond_nbd_other	0.126
r_chiral_restr	0.078
r_symmetry_nbtor_other	0.076
r_ncsr_local_group_1	0.067
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001