Experiment: 6KEB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	298	CHAPSO:DMPC BICELLES,0.1M Na-citrate,pH5.0,2M Ammonium Sulfate

Crystal Properties
Matthews coefficient	Solvent content
5.74	78.56

Symmetry
Space Group	P 2 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 315r		2015-08-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	0.987	ALS	8.2.1

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	3.2	30	90.5	0.137	0.994	9.8	5.2		45703

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	3.2	3.37	91.7		0.592	0.813	2.5	5.2

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	3.2	29.85	43340	2296	89.88	0.2452	0.2435	0.2773	RANDOM	84.033

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]
26.62			-1.81		-24.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.625
r_dihedral_angle_3_deg	19.909
r_dihedral_angle_4_deg	16.664
r_long_range_B_refined	12.015
r_long_range_B_other	12.015
r_mcangle_other	9.309
r_mcangle_it	9.308
r_scangle_other	8.385
r_dihedral_angle_1_deg	7.468
r_mcbond_it	6.416

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.625
r_dihedral_angle_3_deg	19.909
r_dihedral_angle_4_deg	16.664
r_long_range_B_refined	12.015
r_long_range_B_other	12.015
r_mcangle_other	9.309
r_mcangle_it	9.308
r_scangle_other	8.385
r_dihedral_angle_1_deg	7.468
r_mcbond_it	6.416
r_mcbond_other	6.4
r_scbond_it	5.924
r_scbond_other	5.923
r_angle_refined_deg	1.721
r_angle_other_deg	1.201
r_chiral_restr	0.099
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_bond_other_d	0.006
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