2XRS

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		20% PEG 3350, 200 MM SODIUM CITRATE, 20% GLYCEROL, 100MM BIS-TRIS PROPANE (PH 6.5)

Crystal Properties
Matthews coefficient	Solvent content
2.5	51.1

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	1.8	14	87.3	0.08	8.35	2.4		92987		3	25.32

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	1.8	1.9	67.1		0.48	2.26	2.3

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	PDB ENTRY 1EFI	1.81	13.99	88179	4790	100	0.19605	0.1948	0.21864	RANDOM	21.367

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]
0.61	-0.91	-1.65	-0.6	0.34	-1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.364
r_dihedral_angle_4_deg	23.249
r_dihedral_angle_3_deg	12.679
r_dihedral_angle_1_deg	6.443
r_scangle_it	2.709
r_scbond_it	1.735
r_angle_refined_deg	1.275
r_mcangle_it	0.805
r_mcbond_it	0.397
r_chiral_restr	0.084

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.364
r_dihedral_angle_4_deg	23.249
r_dihedral_angle_3_deg	12.679
r_dihedral_angle_1_deg	6.443
r_scangle_it	2.709
r_scbond_it	1.735
r_angle_refined_deg	1.275
r_mcangle_it	0.805
r_mcbond_it	0.397
r_chiral_restr	0.084
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded