Experiment: 5LX8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	2.0 M ammonium sulfate, 100 mM sodium acetate pH 4.6 and 8% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.32	47

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	ADSC QUANTUM 315		2008-07-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.76	45.7	98.9	0.091	0.99	11.2	4		59338		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.76	1.79	94.6		0.64	0.59	1.9	3.6

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	SAD	THROUGHOUT	1.76	45.7	56424	2889	98.64	0.15716	0.15556	0.18853	RANDOM	17.05

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]
0.74			-0.27		-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.239
r_dihedral_angle_3_deg	12.036
r_dihedral_angle_4_deg	10.087
r_dihedral_angle_1_deg	5.735
r_long_range_B_refined	4.346
r_long_range_B_other	4.2
r_scangle_other	3.005
r_scbond_it	1.962
r_scbond_other	1.913
r_mcangle_it	1.835

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.239
r_dihedral_angle_3_deg	12.036
r_dihedral_angle_4_deg	10.087
r_dihedral_angle_1_deg	5.735
r_long_range_B_refined	4.346
r_long_range_B_other	4.2
r_scangle_other	3.005
r_scbond_it	1.962
r_scbond_other	1.913
r_mcangle_it	1.835
r_mcangle_other	1.835
r_angle_refined_deg	1.572
r_mcbond_it	1.242
r_mcbond_other	1.242
r_angle_other_deg	1.005
r_chiral_restr	0.101
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded