7QNF

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	8.5	295.15	0.1 M Bis-tris pH 8.5, 20 % (w/v) PEG 6000, 0.2 M NaF

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.67

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	0.97625	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	2.14	36.71	100	0.07	0.997	8.4	13.3		40916			32.565

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	2.14	2.2			0.976	0.522	1.2	13.8

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	2.14	36.707	40834	2050	99.929	0.181	0.1786	0.2257	41.637

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]
-1.843			0.588		1.254

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.76
r_dihedral_angle_4_deg	14.737
r_dihedral_angle_3_deg	13.556
r_dihedral_angle_1_deg	7.459
r_lrange_it	3.598
r_lrange_other	3.554
r_angle_other_deg	2.324
r_scangle_it	1.505
r_scangle_other	1.504
r_angle_refined_deg	1.385

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.76
r_dihedral_angle_4_deg	14.737
r_dihedral_angle_3_deg	13.556
r_dihedral_angle_1_deg	7.459
r_lrange_it	3.598
r_lrange_other	3.554
r_angle_other_deg	2.324
r_scangle_it	1.505
r_scangle_other	1.504
r_angle_refined_deg	1.385
r_mcangle_it	1.271
r_mcangle_other	1.271
r_scbond_it	0.94
r_scbond_other	0.94
r_mcbond_it	0.792
r_mcbond_other	0.792
r_symmetry_nbd_other	0.211
r_nbd_other	0.205
r_nbd_refined	0.2
r_symmetry_xyhbond_nbd_refined	0.193
r_symmetry_nbd_refined	0.163
r_nbtor_refined	0.151
r_xyhbond_nbd_refined	0.142
r_symmetry_xyhbond_nbd_other	0.099
r_chiral_restr	0.062
r_symmetry_nbtor_other	0.061
r_bond_other_d	0.036
r_bond_refined_d	0.006
r_gen_planes_refined	0.005
r_gen_planes_other	0.005