Experiment: 6RP2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.9	295	100 mM Bis-tris pH 5.9 200 mM LiSO4 150 mM NaCl 18-21% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.85

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		2019-02-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.35	86.2	99.6	0.135	0.037	0.999	11.4	12.5		363874

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.37	96		1.54	0.55	0.4	0.9	7.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.35	86.07	345662	18097	99.53	0.14193	0.14102	0.15926	RANDOM	13.837

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]
0.14			0.15		-0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.857
r_dihedral_angle_4_deg	18.223
r_dihedral_angle_3_deg	11.864
r_dihedral_angle_1_deg	6.524
r_long_range_B_refined	4.123
r_long_range_B_other	3.956
r_scangle_other	3.016
r_scbond_other	2.047
r_scbond_it	2.046
r_angle_refined_deg	1.885

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.857
r_dihedral_angle_4_deg	18.223
r_dihedral_angle_3_deg	11.864
r_dihedral_angle_1_deg	6.524
r_long_range_B_refined	4.123
r_long_range_B_other	3.956
r_scangle_other	3.016
r_scbond_other	2.047
r_scbond_it	2.046
r_angle_refined_deg	1.885
r_angle_other_deg	1.64
r_mcangle_it	1.347
r_mcangle_other	1.347
r_mcbond_it	0.967
r_mcbond_other	0.967
r_chiral_restr	0.102
r_bond_refined_d	0.013
r_gen_planes_refined	0.012
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded