5AMX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.1 M HEPES, PH=7.5, 1.3 M AMMONIUM SULFATE, 0.1 M NACL

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.63

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.01	30	89.6	0.05		6.7		113538		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	OTHER	THROUGHOUT	NONE	1.01	29.13	107731	5676	90.52	0.15751	0.15707	0.16565	RANDOM	8.249

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]
					0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.923
r_dihedral_angle_4_deg	17.562
r_dihedral_angle_3_deg	11.154
r_dihedral_angle_1_deg	6.24
r_scbond_it	2.398
r_angle_refined_deg	1.973
r_mcangle_it	1.207
r_angle_other_deg	1.086
r_mcbond_it	0.878
r_mcbond_other	0.806

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.923
r_dihedral_angle_4_deg	17.562
r_dihedral_angle_3_deg	11.154
r_dihedral_angle_1_deg	6.24
r_scbond_it	2.398
r_angle_refined_deg	1.973
r_mcangle_it	1.207
r_angle_other_deg	1.086
r_mcbond_it	0.878
r_mcbond_other	0.806
r_chiral_restr	0.139
r_bond_refined_d	0.026
r_gen_planes_refined	0.012
r_bond_other_d	0.007
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded