6EIX

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M MES pH 6.5 -- 12%(w/v) PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.35

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	Kirkpatrick Baez bimorph mirror pair for horizontal and vertical focussing	2012-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9778	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.3	19.78	98.9	0.122	0.148	0.082	0.984	5.4	3		14813		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.38	99.1		0.511	0.619	0.344	0.749	2.2	3.1

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	1IAS	2.3	19.78	14001	749	98.39	0.19135	0.18825	0.24944	RANDOM	33.214

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]
-0.83		0.08	-3.68		4.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.661
r_dihedral_angle_4_deg	21.95
r_dihedral_angle_3_deg	13.457
r_long_range_B_refined	7.591
r_long_range_B_other	7.59
r_scangle_other	6.258
r_dihedral_angle_1_deg	6.084
r_mcangle_it	5.346
r_mcangle_other	5.346
r_scbond_it	4.708

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.661
r_dihedral_angle_4_deg	21.95
r_dihedral_angle_3_deg	13.457
r_long_range_B_refined	7.591
r_long_range_B_other	7.59
r_scangle_other	6.258
r_dihedral_angle_1_deg	6.084
r_mcangle_it	5.346
r_mcangle_other	5.346
r_scbond_it	4.708
r_scbond_other	4.69
r_mcbond_it	4.131
r_mcbond_other	4.128
r_angle_refined_deg	1.129
r_angle_other_deg	0.722
r_chiral_restr	0.063
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded