4CLK

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4		100 MM PHOSPHATE/CITRATE PH 4.2, 200 MM NACL, 24 % (W/V) PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.75	55

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	COLLIMATOR	2012-11-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.2	48.77	100	0.15	10.6	5.8		28304		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.25	100		1.06	1.7	5.9

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 4CLF	2.2	86.82	26864	1440	99.9	0.17905	0.17605	0.23664	RANDOM	35.024

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]
0.13	0.07		0.13		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.743
r_dihedral_angle_4_deg	15.846
r_dihedral_angle_3_deg	15.552
r_dihedral_angle_1_deg	6.552
r_mcangle_it	4.117
r_scbond_it	3.117
r_mcbond_it	2.626
r_mcbond_other	2.616
r_angle_refined_deg	1.758
r_angle_other_deg	0.866

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.743
r_dihedral_angle_4_deg	15.846
r_dihedral_angle_3_deg	15.552
r_dihedral_angle_1_deg	6.552
r_mcangle_it	4.117
r_scbond_it	3.117
r_mcbond_it	2.626
r_mcbond_other	2.616
r_angle_refined_deg	1.758
r_angle_other_deg	0.866
r_chiral_restr	0.105
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded