Experiment: 4N8W

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.5	290	24% (v/v) 2-methyl-2,4-pentanediol, 100 mM sodium acetate and 100 mM calcium chloride, pH 4.5, VAPOR DIFFUSION, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.79

Symmetry
Space Group	P 21 21 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	ADSC QUANTUM 315		2011-01-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	0.97	SSRL	BL7-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.02	38.29	99.7				12228

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.02	38.29	12228	1361	99.51	0.14939	0.14643	0.1765	RANDOM	33.572

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]
-0.16			-0.02		0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.026
r_dihedral_angle_4_deg	16.136
r_dihedral_angle_3_deg	13.069
r_dihedral_angle_1_deg	5.591
r_angle_refined_deg	1.284
r_mcangle_it	1.197
r_angle_other_deg	0.877
r_scbond_it	0.694
r_mcbond_other	0.64
r_mcbond_it	0.639

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.026
r_dihedral_angle_4_deg	16.136
r_dihedral_angle_3_deg	13.069
r_dihedral_angle_1_deg	5.591
r_angle_refined_deg	1.284
r_mcangle_it	1.197
r_angle_other_deg	0.877
r_scbond_it	0.694
r_mcbond_other	0.64
r_mcbond_it	0.639
r_chiral_restr	0.087
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.007
r_gen_planes_other	0.003
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded