5GLL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4MLG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	293	25% PEG3350, 8% Tacsimate

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.7

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	95	CCD	ADSC QUANTUM 210		2015-05-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.0000	Photon Factory	AR-NW12A

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	1.8	100	99.2	0.14	13.5	6.8		64759		-0.3	12.349

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	1.8	1.85	98.5		0.838	2.6	6.8

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	4MLG	1.8	78.59	60994	3324	98.18	0.15906	0.15762	0.1852	RANDOM	22.359

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]
-0.09		-0.16	0.09		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.766
r_dihedral_angle_4_deg	13.708
r_dihedral_angle_3_deg	12.039
r_dihedral_angle_1_deg	6.77
r_long_range_B_refined	4.79
r_long_range_B_other	4.663
r_scangle_other	2.156
r_mcangle_it	1.92
r_mcangle_other	1.92
r_scbond_it	1.279

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.766
r_dihedral_angle_4_deg	13.708
r_dihedral_angle_3_deg	12.039
r_dihedral_angle_1_deg	6.77
r_long_range_B_refined	4.79
r_long_range_B_other	4.663
r_scangle_other	2.156
r_mcangle_it	1.92
r_mcangle_other	1.92
r_scbond_it	1.279
r_scbond_other	1.279
r_angle_refined_deg	1.264
r_mcbond_it	1.115
r_mcbond_other	1.109
r_angle_other_deg	0.915
r_chiral_restr	0.078
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.002
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