Experiment: 6FPL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2TRT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	Precipitant 0.1M Na-citrat, 0.8M Li2SO4, 0.5M (NH4)2SO4, 0.1mL Protein (10.19mg/ml, 0.1M MES pH 6.5) + 0.1mL 2mM Tc + 0.001mL 3M MgCl2 1:4 Precipitant/Protein

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.81

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2011-12-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.95	BESSY	14.2

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	1.602	63.59	94.5	0.047	31.95	17.66		28147			31.5

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	1.602	1.644	96

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	2TRT	1.602	63.59	25266	1318	94.45	0.18772	0.18604	0.22093	RANDOM	37.784

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]
1.65			1.65		-3.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.058
r_dihedral_angle_4_deg	19.12
r_dihedral_angle_3_deg	13.727
r_long_range_B_refined	5.226
r_dihedral_angle_1_deg	5.196
r_long_range_B_other	5.182
r_scangle_other	4.275
r_scbond_it	2.904
r_scbond_other	2.903
r_mcangle_it	2.647

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.058
r_dihedral_angle_4_deg	19.12
r_dihedral_angle_3_deg	13.727
r_long_range_B_refined	5.226
r_dihedral_angle_1_deg	5.196
r_long_range_B_other	5.182
r_scangle_other	4.275
r_scbond_it	2.904
r_scbond_other	2.903
r_mcangle_it	2.647
r_mcangle_other	2.646
r_mcbond_it	1.987
r_mcbond_other	1.981
r_angle_refined_deg	1.837
r_angle_other_deg	0.939
r_chiral_restr	0.146
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded