Experiment: 5ML5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293.15	100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 50 mM BOG

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.54

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	90	PIXEL	DECTRIS PILATUS 6M-F		2015-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0000	SLS	X10SA

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	1.9	50	100	22.69	12.7		26280

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.95			0.82		12.9

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	1.9	48.01	26280	1384	99.98	0.1953	0.19293	0.23964	RANDOM	26.764

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]
0.98			0.37		-1.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.03
r_dihedral_angle_4_deg	19.886
r_dihedral_angle_3_deg	14.918
r_long_range_B_refined	6.8
r_long_range_B_other	6.8
r_dihedral_angle_1_deg	5.883
r_scangle_other	4.932
r_mcangle_it	3.373
r_mcangle_other	3.372
r_scbond_it	3.274

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.03
r_dihedral_angle_4_deg	19.886
r_dihedral_angle_3_deg	14.918
r_long_range_B_refined	6.8
r_long_range_B_other	6.8
r_dihedral_angle_1_deg	5.883
r_scangle_other	4.932
r_mcangle_it	3.373
r_mcangle_other	3.372
r_scbond_it	3.274
r_scbond_other	3.273
r_mcbond_it	2.4
r_mcbond_other	2.399
r_angle_refined_deg	2.029
r_angle_other_deg	1.638
r_chiral_restr	0.132
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_bond_other_d	0.005
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