2WYS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1			292	1M KH2PO4 AT 292K

Crystal Properties
Matthews coefficient	Solvent content
4.9	75

Symmetry
Space Group	P 32 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	CCD	ADSC CCD		2007-07-22	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9791, 0.9793, 0.9756	ESRF	ID29

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	2.75	100.5	100	0.19	13	9.6		61428		1.4	71.1

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	2.75	2.8	99.9		1	1.4	9.1

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	MAD	THROUGHOUT	NONE	2.75	86.85	58230	3102	99.84	0.18771	0.18516	0.23629	RANDOM	66.377

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]
-2.37	-1.19		-2.37		3.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.707
r_dihedral_angle_3_deg	20.407
r_dihedral_angle_4_deg	19.696
r_dihedral_angle_1_deg	8.188
r_scangle_it	4.104
r_scbond_it	2.496
r_angle_refined_deg	1.941
r_mcangle_it	1.792
r_mcbond_it	0.935
r_chiral_restr	0.132

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.707
r_dihedral_angle_3_deg	20.407
r_dihedral_angle_4_deg	19.696
r_dihedral_angle_1_deg	8.188
r_scangle_it	4.104
r_scbond_it	2.496
r_angle_refined_deg	1.941
r_mcangle_it	1.792
r_mcbond_it	0.935
r_chiral_restr	0.132
r_bond_refined_d	0.021
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded