Experiment: 4D4V

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2JKK	PDB ENTRY 2JKK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				100 MM TRIS PH 8.5, 75 MM LISO4, 22% PEG4000, 10 MM TCEP

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.9

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 PILATUS 6M		2013-08-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	2.1	50.85	100	0.03	15.6	4.3		32413		2

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	2.1	2.21	100		0.18	4.3	4.3

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 2JKK	2.1	50.85	30740	1647	99.95	0.19365	0.19184	0.22704	RANDOM	46.727

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]
		0.01	-0.03		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.999
r_dihedral_angle_4_deg	18.826
r_dihedral_angle_3_deg	15.453
r_dihedral_angle_1_deg	5.494
r_mcangle_it	2.709
r_scbond_it	2.002
r_mcbond_it	1.722
r_mcbond_other	1.722
r_angle_refined_deg	1.231
r_angle_other_deg	0.792

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.999
r_dihedral_angle_4_deg	18.826
r_dihedral_angle_3_deg	15.453
r_dihedral_angle_1_deg	5.494
r_mcangle_it	2.709
r_scbond_it	2.002
r_mcbond_it	1.722
r_mcbond_other	1.722
r_angle_refined_deg	1.231
r_angle_other_deg	0.792
r_chiral_restr	0.065
r_bond_refined_d	0.008
r_bond_other_d	0.005
r_gen_planes_refined	0.005
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