Experiment: 5D12

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.085-0.125 mM MES, 9-11.5 % PEG20000

Crystal Properties
Matthews coefficient	Solvent content
3.02	59.29

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2010-05-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0039	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	3	45	94.6	0.19	0.231	9.39	3.09		14548		-3	34.039

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.1	95.8		0.5	0.6	4.24

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		THROUGHOUT	3	43.49	13820	728	94.66	0.29417	0.28986	0.37648	RANDOM	33.119

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]
-0.01	-0.63	1.05	-3.27	-0.4	3.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.448
r_dihedral_angle_3_deg	26.511
r_dihedral_angle_4_deg	23.201
r_dihedral_angle_1_deg	5.515
r_long_range_B_refined	4.654
r_long_range_B_other	4.653
r_mcangle_it	2.796
r_mcangle_other	2.796
r_scangle_other	2.121
r_angle_refined_deg	1.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.448
r_dihedral_angle_3_deg	26.511
r_dihedral_angle_4_deg	23.201
r_dihedral_angle_1_deg	5.515
r_long_range_B_refined	4.654
r_long_range_B_other	4.653
r_mcangle_it	2.796
r_mcangle_other	2.796
r_scangle_other	2.121
r_angle_refined_deg	1.98
r_mcbond_it	1.605
r_mcbond_other	1.602
r_scbond_it	1.197
r_scbond_other	1.196
r_angle_other_deg	1.066
r_chiral_restr	0.103
r_bond_refined_d	0.014
r_gen_planes_refined	0.009
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded