Experiment: 6FPM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6FPL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1M MES pH 6.5, 24% PEG 400, 70mM MgCl2. 2mM TC, 14.55mg/ml protein

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.28

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)	Rrim I (All)	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	1.85	64.22	99.6	0.061	0.059	24.89	14.1		19026			42.9

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	1.85	1.89	97.2		1.47	1.9	13.44

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	6FPL	1.85	64.21	18047	979	99.61	0.22146	0.21909	0.26727	RANDOM	45.825

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]
0.65			0.65		-1.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.15
r_dihedral_angle_4_deg	19.384
r_dihedral_angle_3_deg	15.508
r_long_range_B_other	6.815
r_long_range_B_refined	6.814
r_dihedral_angle_1_deg	5.955
r_scangle_other	4.443
r_mcangle_it	4.237
r_mcangle_other	4.235
r_scbond_it	2.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.15
r_dihedral_angle_4_deg	19.384
r_dihedral_angle_3_deg	15.508
r_long_range_B_other	6.815
r_long_range_B_refined	6.814
r_dihedral_angle_1_deg	5.955
r_scangle_other	4.443
r_mcangle_it	4.237
r_mcangle_other	4.235
r_scbond_it	2.88
r_scbond_other	2.878
r_mcbond_it	2.825
r_mcbond_other	2.824
r_angle_refined_deg	1.877
r_angle_other_deg	0.878
r_chiral_restr	0.107
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	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