Experiment: 3M8P

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	1.4 M Na Malonate, 50mM KPO4 pH 7.2, 5% Ethylene Glycol, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.03	59.36

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2009-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0000	SLS	X06SA

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	2.29	50	77.7	0.309			63217	49129

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	FOURIER SYNTHESIS	THROUGHOUT	2.67	47.01	38169	2042	99.71	0.21243	0.20862	0.28289	RANDOM	41.326

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]
-1.14			-2.38		3.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.366
r_dihedral_angle_3_deg	21.342
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_1_deg	7.314
r_scangle_it	5.139
r_scbond_it	2.934
r_mcangle_it	2.205
r_angle_refined_deg	2.159
r_mcbond_it	1.142
r_angle_other_deg	1.089

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.366
r_dihedral_angle_3_deg	21.342
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_1_deg	7.314
r_scangle_it	5.139
r_scbond_it	2.934
r_mcangle_it	2.205
r_angle_refined_deg	2.159
r_mcbond_it	1.142
r_angle_other_deg	1.089
r_mcbond_other	0.172
r_chiral_restr	0.121
r_bond_refined_d	0.028
r_gen_planes_refined	0.01
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded