5LFA

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	100 MM MES, 5% PEG400, PH 6.0,

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.4

Symmetry
Space Group	P 2 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 6M	MIRRORS	2014-02-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.96863	ESRF	ID29

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	2.5	69.79	99.51	0.2	0.963	5.3	5.3		19657			21

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	2.5	2.56	100		0.75	2.1	5.3

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	4DJA	2.5	69.79	18586	1031	99.51	0.18388	0.18071	0.23961	RANDOM	30.516

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			0.34		-0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.756
r_dihedral_angle_2_deg	29.245
r_dihedral_angle_4_deg	15.551
r_sphericity_bonded	13.222
r_dihedral_angle_3_deg	13.122
r_dihedral_angle_1_deg	5.039
r_long_range_B_other	3.539
r_long_range_B_refined	3.538
r_mcangle_it	2.711
r_mcangle_other	2.711

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.756
r_dihedral_angle_2_deg	29.245
r_dihedral_angle_4_deg	15.551
r_sphericity_bonded	13.222
r_dihedral_angle_3_deg	13.122
r_dihedral_angle_1_deg	5.039
r_long_range_B_other	3.539
r_long_range_B_refined	3.538
r_mcangle_it	2.711
r_mcangle_other	2.711
r_scangle_other	2.532
r_rigid_bond_restr	2.346
r_mcbond_it	1.935
r_mcbond_other	1.928
r_scbond_it	1.92
r_scbond_other	1.919
r_angle_refined_deg	1.303
r_angle_other_deg	0.97
r_chiral_restr	0.069
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
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