5LXE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	ammonium sulfate, sodium acetate pH 4.6, PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.16	42.94

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	PIXEL	DECTRIS PILATUS 2M-F		2015-08-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	0.71, 2.25	SLS	X06DA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.47	88.78	98.7	0.05	0.998	10.9	3.9		106774

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	1.47	1.5			0.55

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	3B4Y	1.47	62.54	101407	5293	98.54	0.15778	0.15632	0.1853	RANDOM	25.021

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]
0.37			-1.51		1.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.369
r_dihedral_angle_4_deg	15.28
r_dihedral_angle_3_deg	13.762
r_long_range_B_refined	6.74
r_long_range_B_other	6.74
r_dihedral_angle_1_deg	6.577
r_scangle_other	5.337
r_scbond_it	3.52
r_scbond_other	3.516
r_mcangle_other	2.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.369
r_dihedral_angle_4_deg	15.28
r_dihedral_angle_3_deg	13.762
r_long_range_B_refined	6.74
r_long_range_B_other	6.74
r_dihedral_angle_1_deg	6.577
r_scangle_other	5.337
r_scbond_it	3.52
r_scbond_other	3.516
r_mcangle_other	2.95
r_mcangle_it	2.949
r_mcbond_it	2.135
r_mcbond_other	2.135
r_angle_refined_deg	2.02
r_angle_other_deg	1.074
r_chiral_restr	0.129
r_bond_refined_d	0.021
r_gen_planes_refined	0.012
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