7QLG

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	50.64mM Sodium acetate trihydrate, pH 4.5, 15%w/v PEG 3350, 200mM Sodium Formate

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.43

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 PILATUS3 S 6M		2021-05-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.9999	Diamond	I24

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	51.661	98.9	0.153	0.971	7.4	3.14		53704			18.366

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	2.05	99.2		0.752	0.414	2.4	3.25

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	51.661	53690	2602	98.78	0.188	0.1862	0.2271	20.391

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]
-2.601		-1.058	1.538		1.411

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.93
r_dihedral_angle_4_deg	15.334
r_dihedral_angle_3_deg	13.688
r_dihedral_angle_1_deg	7.366
r_lrange_it	3.638
r_lrange_other	3.637
r_scangle_it	2.706
r_scangle_other	2.705
r_mcangle_it	1.664
r_mcangle_other	1.664

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.93
r_dihedral_angle_4_deg	15.334
r_dihedral_angle_3_deg	13.688
r_dihedral_angle_1_deg	7.366
r_lrange_it	3.638
r_lrange_other	3.637
r_scangle_it	2.706
r_scangle_other	2.705
r_mcangle_it	1.664
r_mcangle_other	1.664
r_scbond_it	1.656
r_scbond_other	1.656
r_angle_refined_deg	1.382
r_angle_other_deg	1.265
r_mcbond_it	1.046
r_mcbond_other	1.046
r_symmetry_nbd_refined	0.295
r_symmetry_xyhbond_nbd_refined	0.227
r_nbd_other	0.196
r_nbd_refined	0.194
r_symmetry_nbd_other	0.173
r_nbtor_refined	0.148
r_xyhbond_nbd_refined	0.13
r_symmetry_nbtor_other	0.077
r_chiral_restr	0.066
r_bond_refined_d	0.006
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001