1W1D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.08 M MAGNESIUM ACETATE, 0.05M SODIUM CACODYLATE PH 6.5, 30 % PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.1	0.41

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		2003-05-05	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.861,1.040	ESRF	BM14

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	1.5	25	98.6	0.08	17.7	3.7		23341		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	1.5	1.58	99.5		0.44	3.2	3.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.5	25	22641	617	98.2	0.147	0.145	0.2	RANDOM	13.01

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]
0.57		-0.44	-0.64		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.717
r_scangle_it	4.62
r_scbond_it	3.225
r_mcangle_it	2.383
r_angle_refined_deg	1.785
r_mcbond_it	1.657
r_angle_other_deg	0.958
r_symmetry_vdw_other	0.273
r_nbd_other	0.264
r_nbd_refined	0.217

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.717
r_scangle_it	4.62
r_scbond_it	3.225
r_mcangle_it	2.383
r_angle_refined_deg	1.785
r_mcbond_it	1.657
r_angle_other_deg	0.958
r_symmetry_vdw_other	0.273
r_nbd_other	0.264
r_nbd_refined	0.217
r_symmetry_hbond_refined	0.202
r_xyhbond_nbd_refined	0.162
r_symmetry_vdw_refined	0.148
r_chiral_restr	0.131
r_nbtor_other	0.091
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_gen_planes_other	0.009
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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