Experiment: 6AE3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	100mM Sodium Citrate (pH6.5), 18%(v/v) PEG 4000, 5%(v/v) 2-propanol

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.02

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	83	CCD	RIGAKU		2015-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 4A	0.987	PAL/PLS	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	2.14	50	97.8	38.17	6		93509

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.14	2.18

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.14	40	88879	4608	97.64	0.19236	0.1906	0.22626	RANDOM	45.981

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]
-0.87		1.2	0.74		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.22
r_dihedral_angle_4_deg	21.555
r_dihedral_angle_3_deg	16.678
r_long_range_B_refined	9.043
r_long_range_B_other	9.035
r_scangle_other	6.078
r_mcangle_it	5.606
r_mcangle_other	5.606
r_dihedral_angle_1_deg	5.199
r_scbond_it	4.171

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.22
r_dihedral_angle_4_deg	21.555
r_dihedral_angle_3_deg	16.678
r_long_range_B_refined	9.043
r_long_range_B_other	9.035
r_scangle_other	6.078
r_mcangle_it	5.606
r_mcangle_other	5.606
r_dihedral_angle_1_deg	5.199
r_scbond_it	4.171
r_scbond_other	4.168
r_mcbond_it	3.934
r_mcbond_other	3.932
r_angle_refined_deg	1.485
r_angle_other_deg	0.969
r_chiral_restr	0.076
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.003
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