5NH8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5NH5	D_1200004044

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	13-15 % PEG3350, 10 mM CaCl2, 0.1 M Hepes pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.3	45

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	IMAGE PLATE	MARRESEARCH		2015-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR-H	1.5418

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	1.86	46.7	92.6	0.09	0.071	0.995	10.6	4		136386			9.3

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	1.86	1.89	75.7		0.488	0.384	0.602	2.1	3.2

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	D_1200004044	1.86	46.7	129514	6829	93.67	0.17712	0.17585	0.20136	RANDOM	20.21

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]
-0.19	-0.11	0.07	0.03	0.07	0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.041
r_dihedral_angle_3_deg	13.042
r_dihedral_angle_4_deg	12.574
r_dihedral_angle_1_deg	5.684
r_long_range_B_refined	4.9
r_long_range_B_other	4.554
r_scangle_other	1.522
r_angle_refined_deg	1.238
r_mcangle_it	1.162
r_mcangle_other	1.162

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.041
r_dihedral_angle_3_deg	13.042
r_dihedral_angle_4_deg	12.574
r_dihedral_angle_1_deg	5.684
r_long_range_B_refined	4.9
r_long_range_B_other	4.554
r_scangle_other	1.522
r_angle_refined_deg	1.238
r_mcangle_it	1.162
r_mcangle_other	1.162
r_scbond_it	0.984
r_scbond_other	0.948
r_angle_other_deg	0.929
r_mcbond_it	0.69
r_mcbond_other	0.69
r_chiral_restr	0.072
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d	0.004
r_gen_planes_other	0.003
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