5A2R

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2X8Y	PDB ENTRY 2X8Y

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4		25 % W/V PEG 1500, 0.1 M MMT PH 4.0

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.87

Symmetry
Space Group	P 21 21 21

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		2013-03-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

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	1.85	68.52	97.8	0.06	10.6	3.2		68121		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	1.85	1.89	89.5		0.59	2.2	2.2

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 2X8Y	1.85	68.52	64614	3416	97.33	0.16428	0.16312	0.1856	RANDOM	24.974

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]
2.36			-0.22		-2.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.46
r_dihedral_angle_4_deg	16.429
r_dihedral_angle_3_deg	13.208
r_dihedral_angle_1_deg	5.484
r_scbond_it	1.592
r_mcangle_it	1.516
r_angle_refined_deg	1.277
r_mcbond_it	0.975
r_mcbond_other	0.962
r_angle_other_deg	0.931

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.46
r_dihedral_angle_4_deg	16.429
r_dihedral_angle_3_deg	13.208
r_dihedral_angle_1_deg	5.484
r_scbond_it	1.592
r_mcangle_it	1.516
r_angle_refined_deg	1.277
r_mcbond_it	0.975
r_mcbond_other	0.962
r_angle_other_deg	0.931
r_chiral_restr	0.133
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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