4AYQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		PREVIOUSLY SOLVED NATIVE STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.2 M AMMONIUM ACTETATE, 0.1 M BIS-TRIS PH 6.5, 22% WT/VOL PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.8

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r	MIRRORS	2012-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	1.1	46.41	99.2	0.07	18.7	6.2		154906		2

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	1.1	1.16	94.2		0.28	5.4	4.9

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	PREVIOUSLY SOLVED NATIVE STRUCTURE	1.1	41.49	147134	7772	99.14	0.08932	0.08848	0.10524	RANDOM	8.403

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

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.456
r_dihedral_angle_2_deg	33.889
r_dihedral_angle_4_deg	16.49
r_dihedral_angle_3_deg	11.615
r_sphericity_bonded	7.281
r_dihedral_angle_1_deg	6.123
r_rigid_bond_restr	1.614
r_angle_refined_deg	1.392
r_angle_other_deg	0.818
r_symmetry_vdw_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.456
r_dihedral_angle_2_deg	33.889
r_dihedral_angle_4_deg	16.49
r_dihedral_angle_3_deg	11.615
r_sphericity_bonded	7.281
r_dihedral_angle_1_deg	6.123
r_rigid_bond_restr	1.614
r_angle_refined_deg	1.392
r_angle_other_deg	0.818
r_symmetry_vdw_refined	0.306
r_nbd_refined	0.273
r_symmetry_vdw_other	0.266
r_nbtor_refined	0.193
r_nbd_other	0.175
r_symmetry_hbond_refined	0.158
r_xyhbond_nbd_refined	0.106
r_xyhbond_nbd_other	0.1
r_chiral_restr	0.093
r_nbtor_other	0.086
r_metal_ion_refined	0.07
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
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