5GJM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	293	Sodium citrate, Sodium cacodylate

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.49

Symmetry
Space Group	C 1 2 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 270		2014-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.97934	PAL/PLS	7A (6B, 6C1)

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	2.9	50	95.2	0.145	17.2	3.5		18678

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.9	2.95	94.2		0.346	0.67		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	MOLECULAR REPLACEMENT	THROUGHOUT	2PLJ	2.91	50	17748	930	94.68	0.18125	0.17716	0.23364	RANDOM	21.219

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]
-1.29		0.3	3.2		-1.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.094
r_dihedral_angle_3_deg	18.497
r_dihedral_angle_4_deg	17.266
r_dihedral_angle_1_deg	7.299
r_long_range_B_refined	4.501
r_long_range_B_other	4.501
r_mcangle_it	2.45
r_mcangle_other	2.45
r_scangle_other	2.403
r_angle_refined_deg	1.704

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.094
r_dihedral_angle_3_deg	18.497
r_dihedral_angle_4_deg	17.266
r_dihedral_angle_1_deg	7.299
r_long_range_B_refined	4.501
r_long_range_B_other	4.501
r_mcangle_it	2.45
r_mcangle_other	2.45
r_scangle_other	2.403
r_angle_refined_deg	1.704
r_scbond_it	1.38
r_scbond_other	1.38
r_mcbond_it	1.374
r_mcbond_other	1.374
r_angle_other_deg	1.024
r_chiral_restr	0.088
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
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