Experiment: 5NH5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	294	13-16 % PEG3350, HEPES pH 7

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		2014-06-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR-H	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	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	1.79	41.2	92.3	0.045	0.034	0.998	20.6	3.9		150673			6.5

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	1.79	1.82	66.7		0.23	0.23	0.905	4.9	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	1A0C, 1A0D, 1A0E	1.8	41.2	143101	7550	93.01	0.12406	0.12281	0.14782	RANDOM	14.927

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]
-0.02	-0.02	0.01	-0.01	0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.167
r_dihedral_angle_4_deg	14.914
r_dihedral_angle_3_deg	12.308
r_dihedral_angle_1_deg	5.85
r_long_range_B_refined	5.527
r_long_range_B_other	4.997
r_scangle_other	2.348
r_scbond_it	1.503
r_scbond_other	1.502
r_angle_refined_deg	1.488

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.167
r_dihedral_angle_4_deg	14.914
r_dihedral_angle_3_deg	12.308
r_dihedral_angle_1_deg	5.85
r_long_range_B_refined	5.527
r_long_range_B_other	4.997
r_scangle_other	2.348
r_scbond_it	1.503
r_scbond_other	1.502
r_angle_refined_deg	1.488
r_angle_other_deg	1.143
r_mcangle_it	1.087
r_mcangle_other	1.087
r_mcbond_it	0.673
r_mcbond_other	0.673
r_chiral_restr	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_bond_other_d	0.006
r_gen_planes_other	0.005
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