4ZA9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M potassium thiocyanate, Bis-Tris propane 6.5, 20 % w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.45

Symmetry
Space Group	P 21 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	PIXEL	PSI PILATUS 6M		2014-06-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

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	63.85	99.97	0.027	14.3	4		264342

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)
	1.01	1.04	99.99		0.314	2.2	2.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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		THROUGHOUT	1.01	63.85	264342	13893	99.97	0.13064	0.1299	0.14501	RANDOM	9.383

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]
0.96			-1.97		1.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.731
r_dihedral_angle_4_deg	20.328
r_dihedral_angle_3_deg	11.4
r_mcbond_other	6.899
r_dihedral_angle_1_deg	6.408
r_scangle_it	5.787
r_rigid_bond_restr	4.631
r_angle_other_deg	4.353
r_scbond_it	4.309
r_mcangle_it	2.715

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.731
r_dihedral_angle_4_deg	20.328
r_dihedral_angle_3_deg	11.4
r_mcbond_other	6.899
r_dihedral_angle_1_deg	6.408
r_scangle_it	5.787
r_rigid_bond_restr	4.631
r_angle_other_deg	4.353
r_scbond_it	4.309
r_mcangle_it	2.715
r_angle_refined_deg	2.25
r_mcbond_it	1.98
r_chiral_restr	0.198
r_bond_refined_d	0.029
r_gen_planes_refined	0.026
r_gen_planes_other	0.023
r_bond_other_d
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_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded