Experiment: 6JNM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG 3,350, 0.03 M citrate acid, 0.07 M Bis-Tris propane pH 7.6

Crystal Properties
Matthews coefficient	Solvent content
3.66	66.38

Symmetry
Space Group	P 43

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	PIXEL	DECTRIS PILATUS3 S 6M		2017-06-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.97853	SSRF	BL19U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.05	30	100	0.102	4.241	12.3		35297

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.12			1.02

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6JNL	2.05	30	31212	1666	93.2	0.201	0.2	0.228	RANDOM	28.27

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]
-0.23			-0.23		0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.586
r_dihedral_angle_4_deg	19.956
r_dihedral_angle_3_deg	18.738
r_dihedral_angle_1_deg	6.535
r_long_range_B_other	6.356
r_long_range_B_refined	6.35
r_scangle_other	4.837
r_mcangle_it	3.927
r_mcangle_other	3.926
r_scbond_it	3.362

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.586
r_dihedral_angle_4_deg	19.956
r_dihedral_angle_3_deg	18.738
r_dihedral_angle_1_deg	6.535
r_long_range_B_other	6.356
r_long_range_B_refined	6.35
r_scangle_other	4.837
r_mcangle_it	3.927
r_mcangle_other	3.926
r_scbond_it	3.362
r_scbond_other	3.361
r_mcbond_it	2.722
r_mcbond_other	2.713
r_angle_refined_deg	2.092
r_angle_other_deg	1.41
r_chiral_restr	0.114
r_bond_refined_d	0.024
r_gen_planes_refined	0.016
r_bond_other_d	0.002
r_gen_planes_other	0.002
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