6EH9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4GKZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG 4K, 15% Glycerol, 100mM MES pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.31

Symmetry
Space Group	P 1 21 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	DECTRIS PILATUS3 S 6M		2012-02-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9173	Diamond	I04-1

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	2.49	48.87	98.5	17.5	3.7		17434			64.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.49	2.55	99.2		0.52	0.703	0.353	2.3	3.9	1273

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4GKZ	2.49	48.87	16545	881	98.25	0.23539	0.23225	0.23	0.29651	0.29	RANDOM	65.654

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]
-0.31		-0.58	1.81		-1.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.79
r_dihedral_angle_4_deg	22.064
r_dihedral_angle_3_deg	20.986
r_dihedral_angle_1_deg	7.545
r_long_range_B_refined	2.899
r_long_range_B_other	2.899
r_angle_refined_deg	1.645
r_mcangle_it	1.071
r_mcangle_other	1.071
r_angle_other_deg	0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.79
r_dihedral_angle_4_deg	22.064
r_dihedral_angle_3_deg	20.986
r_dihedral_angle_1_deg	7.545
r_long_range_B_refined	2.899
r_long_range_B_other	2.899
r_angle_refined_deg	1.645
r_mcangle_it	1.071
r_mcangle_other	1.071
r_angle_other_deg	0.86
r_mcbond_it	0.652
r_mcbond_other	0.652
r_scangle_other	0.644
r_scbond_it	0.41
r_scbond_other	0.41
r_chiral_restr	0.098
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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