Experiment: 4YED

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		295	20% (w/v) PEG 3350 and 0.15 M DL-malic acid, pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.53

Symmetry
Space Group	P 1 21 1

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 210		2013-12-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 5C (4A)	0.979	PAL/PLS	5C (4A)

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	1.9	50	100	26.6	3.8		76402

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	1.9	32.766	72504	3837	99.68	0.16138	0.15931	0.20023	RANDOM	30.049

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]
-1.55		-0.04	0.06		1.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.607
r_dihedral_angle_4_deg	20.36
r_dihedral_angle_3_deg	16.001
r_long_range_B_refined	7.408
r_long_range_B_other	7.285
r_scangle_other	5.712
r_dihedral_angle_1_deg	5.607
r_scbond_it	3.871
r_scbond_other	3.87
r_mcangle_it	3.571

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.607
r_dihedral_angle_4_deg	20.36
r_dihedral_angle_3_deg	16.001
r_long_range_B_refined	7.408
r_long_range_B_other	7.285
r_scangle_other	5.712
r_dihedral_angle_1_deg	5.607
r_scbond_it	3.871
r_scbond_other	3.87
r_mcangle_it	3.571
r_mcangle_other	3.571
r_mcbond_it	2.501
r_mcbond_other	2.499
r_angle_refined_deg	1.903
r_angle_other_deg	0.897
r_chiral_restr	0.112
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
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