4XPD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	17% PEG 550 MME, 0.1 M MES pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.14

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2013-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	50	99.5	15	7.4		35928

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	2.81	50	29193	1560	86.05	0.23943	0.23637	0.29704	RANDOM	48.318

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]
-0.26			1.03		-0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.202
r_dihedral_angle_4_deg	14.504
r_dihedral_angle_3_deg	14.281
r_dihedral_angle_1_deg	4.867
r_long_range_B_refined	4.116
r_long_range_B_other	4.116
r_mcangle_it	2.456
r_mcangle_other	2.456
r_scangle_other	1.892
r_mcbond_it	1.393

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.202
r_dihedral_angle_4_deg	14.504
r_dihedral_angle_3_deg	14.281
r_dihedral_angle_1_deg	4.867
r_long_range_B_refined	4.116
r_long_range_B_other	4.116
r_mcangle_it	2.456
r_mcangle_other	2.456
r_scangle_other	1.892
r_mcbond_it	1.393
r_mcbond_other	1.393
r_scbond_it	1.027
r_scbond_other	1.027
r_angle_refined_deg	0.977
r_angle_other_deg	0.707
r_chiral_restr	0.052
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded