7QLQ

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	5.5	295.15	0.1 M Bis-tris pH 5.5; 20 % (w/v) PEG 6000; 0.2 M NaF

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.19

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 EIGER X 16M		2021-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX IV BEAMLINE BioMAX	0.9762	MAX IV	BioMAX

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	2.6	56.02	100	0.082	0.995	8.3	13.8		22909			48.805

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	2.6	2.72			0.739	0.522	2.1

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	2.6	56.02	22846	1104	99.943	0.189	0.1873	0.2331	53.161

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]
-0.726			0.176		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.025
r_dihedral_angle_4_deg	16.746
r_dihedral_angle_3_deg	14.532
r_dihedral_angle_1_deg	7.336
r_lrange_it	4.176
r_lrange_other	4.176
r_scangle_it	2.663
r_scangle_other	2.663
r_mcangle_it	2.566
r_mcangle_other	2.565

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.025
r_dihedral_angle_4_deg	16.746
r_dihedral_angle_3_deg	14.532
r_dihedral_angle_1_deg	7.336
r_lrange_it	4.176
r_lrange_other	4.176
r_scangle_it	2.663
r_scangle_other	2.663
r_mcangle_it	2.566
r_mcangle_other	2.565
r_angle_other_deg	2.32
r_scbond_it	1.636
r_scbond_other	1.636
r_mcbond_it	1.602
r_mcbond_other	1.601
r_angle_refined_deg	1.274
r_symmetry_nbd_refined	0.281
r_nbd_other	0.258
r_symmetry_nbd_other	0.212
r_nbd_refined	0.178
r_symmetry_xyhbond_nbd_refined	0.178
r_nbtor_refined	0.144
r_xyhbond_nbd_refined	0.126
r_ncsr_local_group_1	0.066
r_symmetry_nbtor_other	0.061
r_chiral_restr	0.05
r_bond_other_d	0.036
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_gen_planes_other	0.004