Experiment: 5ABM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4X4L	PDB ENTRY 4X4L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1			277	100 MM BIS-TRIS, PH 6.0, 4.5-7% PEG5000, 150=225MM MGCL2, 4DEGREE

Crystal Properties
Matthews coefficient	Solvent content
2.62	26.2

Symmetry
Space Group	C 1 2 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		2014-05-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	1.7	51.8	99.7	0.11	12.6	6.7		249604		12.6

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	1.7	1.76	97.3		0.86	2.1

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	PDB ENTRY 4X4L	1.7	151.85	237099	12505	99.7	0.18126	0.18013	0.20268	RANDOM	22.184

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]
1.1		0.52	-0.01		-1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.991
r_dihedral_angle_4_deg	17.276
r_dihedral_angle_3_deg	13.731
r_dihedral_angle_1_deg	6.557
r_angle_refined_deg	1.81
r_scbond_it	1.507
r_angle_other_deg	1.311
r_mcangle_it	1.124
r_mcbond_it	0.751
r_mcbond_other	0.751

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.991
r_dihedral_angle_4_deg	17.276
r_dihedral_angle_3_deg	13.731
r_dihedral_angle_1_deg	6.557
r_angle_refined_deg	1.81
r_scbond_it	1.507
r_angle_other_deg	1.311
r_mcangle_it	1.124
r_mcbond_it	0.751
r_mcbond_other	0.751
r_chiral_restr	0.118
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_bond_other_d	0.007
r_gen_planes_other	0.005
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded