4A7S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		100 MM SODIUM ACETATE, 150 MM SODIUM CHLORIDE, 2.5 AMMONIUM SULPHATE PH 5

Crystal Properties
Matthews coefficient	Solvent content
1.79	31.32

Symmetry
Space Group	P 1 21 1

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 CCD	MIRRORS	2010-02-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 1

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	1.06	39	87.8	0.01	7.5	2.4		104581			11.6

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	1.06	1.12	68.2		0.42	1.5	1.6

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	OTHER	THROUGHOUT	NONE	1.06	39	99352	5229	100	0.16394	0.16202	0.20002	RANDOM	9.47

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]
0.82		-0.01	-0.25		-0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.411
r_dihedral_angle_4_deg	11.603
r_dihedral_angle_3_deg	11.499
r_dihedral_angle_1_deg	6.871
r_scangle_it	4.595
r_scbond_it	3.358
r_mcangle_it	2.52
r_mcbond_it	1.772
r_angle_refined_deg	1.717
r_rigid_bond_restr	1.494

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.411
r_dihedral_angle_4_deg	11.603
r_dihedral_angle_3_deg	11.499
r_dihedral_angle_1_deg	6.871
r_scangle_it	4.595
r_scbond_it	3.358
r_mcangle_it	2.52
r_mcbond_it	1.772
r_angle_refined_deg	1.717
r_rigid_bond_restr	1.494
r_angle_other_deg	1.217
r_mcbond_other	0.649
r_chiral_restr	0.14
r_bond_refined_d	0.015
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded