Experiment: 5L9Q

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SPV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2 M ammonium sulfate, 0.1 M MES pH 6.5, 30% (w/v) PEGMME 5K, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K

Crystal Properties
Matthews coefficient	Solvent content
2.76	55

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	100	PIXEL	DECTRIS PILATUS 6M	KB mirrors	2013-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.9794	ALBA	XALOC

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.75	47.86	91.7	0.067	0.994	9.9	2.2		40508			12.42

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.85	63		0.328	0.739	2.3	1.9

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	1SPV	1.75	47.86	37246	3203	91.44	0.17247	0.17029	0.19833	RANDOM	19.392

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]
-8.08		-0.88	13.35		-5.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.369
r_dihedral_angle_3_deg	12.785
r_dihedral_angle_4_deg	12.112
r_dihedral_angle_1_deg	6.069
r_long_range_B_refined	3.731
r_long_range_B_other	3.608
r_scangle_other	2.215
r_mcangle_it	1.68
r_mcangle_other	1.679
r_angle_refined_deg	1.556

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.369
r_dihedral_angle_3_deg	12.785
r_dihedral_angle_4_deg	12.112
r_dihedral_angle_1_deg	6.069
r_long_range_B_refined	3.731
r_long_range_B_other	3.608
r_scangle_other	2.215
r_mcangle_it	1.68
r_mcangle_other	1.679
r_angle_refined_deg	1.556
r_scbond_it	1.372
r_scbond_other	1.368
r_mcbond_it	1.029
r_mcbond_other	1.028
r_angle_other_deg	0.94
r_chiral_restr	0.078
r_bond_refined_d	0.009
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