4MF5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	298	protein in 10 mM HEPES, pH 7.5, 150 mM sodium chloride, 5% glycerol, reservoir: 3.5 M sodium formate, pH 7.0, cryoprotectant: 20% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.58

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX225HE	mirrors	2013-08-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID		APS	31-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (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	1.11	50	99.1	0.091	0.091	7.3	13.9		109376		-5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.11	1.13	81.4		2.6	11.7

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4IKH	1.11	50	105992	3274	99.91	0.11369	0.11326	0.12736	RANDOM	16.564

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]
-0.07			-0.07		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	52.39
r_dihedral_angle_2_deg	35.135
r_dihedral_angle_3_deg	12.404
r_sphericity_bonded	11.685
r_rigid_bond_restr	10.6
r_dihedral_angle_4_deg	9.283
r_dihedral_angle_1_deg	5.486
r_long_range_B_refined	5.485
r_long_range_B_other	5.484
r_scangle_other	3.89

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	52.39
r_dihedral_angle_2_deg	35.135
r_dihedral_angle_3_deg	12.404
r_sphericity_bonded	11.685
r_rigid_bond_restr	10.6
r_dihedral_angle_4_deg	9.283
r_dihedral_angle_1_deg	5.486
r_long_range_B_refined	5.485
r_long_range_B_other	5.484
r_scangle_other	3.89
r_scbond_other	3.461
r_scbond_it	3.46
r_mcangle_other	3.051
r_mcangle_it	2.96
r_mcbond_it	2.15
r_mcbond_other	2.149
r_angle_refined_deg	1.517
r_angle_other_deg	0.852
r_chiral_restr	0.101
r_bond_refined_d	0.01
r_gen_planes_refined	0.01
r_bond_other_d	0.007
r_gen_planes_other	0.007
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