4AD4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		PREVIOUSLY SOLVED STRUCTURE OF CLOSELY RELATED HOMOLOG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		0.1 M SODIUM ACETATE PH 4.9, 20% W/V PEG 2000 MME, 1.6% PGA-LM (POLY-GAMMA-GLUTAMIC ACID, LOW MOLECULAR WEIGHT)

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.78

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	RAYONIX	OSMICS MULTILAYER OPTICS	2011-05-31	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	1.9	40	100	0.05	24.8	6.1		30956		2	16.1

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	1.9	2	100		0.15	10	6

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	PREVIOUSLY SOLVED STRUCTURE OF CLOSELY RELATED HOMOLOG	1.9	39.4	29386	1564	99.96	0.15817	0.15648	0.18994	RANDOM	16.667

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.249
r_dihedral_angle_4_deg	14.85
r_dihedral_angle_3_deg	13.667
r_dihedral_angle_1_deg	5.892
r_angle_refined_deg	1.202
r_mcangle_it	1.202
r_nbtor_refined	0.314
r_nbd_refined	0.199
r_symmetry_hbond_refined	0.174
r_symmetry_vdw_refined	0.147

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.249
r_dihedral_angle_4_deg	14.85
r_dihedral_angle_3_deg	13.667
r_dihedral_angle_1_deg	5.892
r_angle_refined_deg	1.202
r_mcangle_it	1.202
r_nbtor_refined	0.314
r_nbd_refined	0.199
r_symmetry_hbond_refined	0.174
r_symmetry_vdw_refined	0.147
r_xyhbond_nbd_refined	0.129
r_chiral_restr	0.09
r_bond_refined_d	0.011
r_mcbond_it	0.011
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_it
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