4CIP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		AMMONIUM SULFATE, HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.1

Symmetry
Space Group	P 65 2 2

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 PILATUS 6M	MIRRORS	2013-03-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	1.22	45.1	97.8	0.03	20	4.5		47035

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	1.22	1.29	88.4		0.51	2.6	3.3

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	1.22	45.09	43544	2309	97.49	0.14541	0.1441	0.17095	RANDOM	14.86

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]
-0.16	-0.16		-0.16		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.613
r_dihedral_angle_2_deg	33.788
r_dihedral_angle_4_deg	22.003
r_dihedral_angle_3_deg	14.623
r_sphericity_bonded	11.651
r_rigid_bond_restr	6.165
r_dihedral_angle_1_deg	4.894
r_scbond_it	2.741
r_angle_refined_deg	2.16
r_mcangle_it	1.812

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.613
r_dihedral_angle_2_deg	33.788
r_dihedral_angle_4_deg	22.003
r_dihedral_angle_3_deg	14.623
r_sphericity_bonded	11.651
r_rigid_bond_restr	6.165
r_dihedral_angle_1_deg	4.894
r_scbond_it	2.741
r_angle_refined_deg	2.16
r_mcangle_it	1.812
r_mcbond_it	1.492
r_mcbond_other	1.395
r_angle_other_deg	1.082
r_chiral_restr	0.092
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
r_gen_planes_other	0.01
r_bond_other_d	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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other