Experiment: 5JCX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2X9G

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein solution: 8 g/L in 20 mM Tris-HCl pH 7.5, 10 mM DTT; crystallization buffer: 0.1 M sodium citrate pH 5, 2.25 M sodium acetate

Crystal Properties
Matthews coefficient	Solvent content
1.93	36.3

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-F		2014-02-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	1.43	41.77	94.5	0.044	9.2	2.2		171130		2	12.8

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	1.43	1.51	94.2		0.357	2	2.1

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	2X9G	1.43	37.33	162483	8611	94.4	0.14604	0.14423	0.17953	RANDOM	21.037

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]
0.03			-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.119
r_sphericity_free	32.988
r_dihedral_angle_4_deg	17.295
r_sphericity_bonded	12.677
r_dihedral_angle_3_deg	12.012
r_dihedral_angle_1_deg	5.464
r_long_range_B_refined	3.631
r_mcangle_it	2.665
r_scbond_it	2.444
r_rigid_bond_restr	2.363

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.119
r_sphericity_free	32.988
r_dihedral_angle_4_deg	17.295
r_sphericity_bonded	12.677
r_dihedral_angle_3_deg	12.012
r_dihedral_angle_1_deg	5.464
r_long_range_B_refined	3.631
r_mcangle_it	2.665
r_scbond_it	2.444
r_rigid_bond_restr	2.363
r_mcbond_it	2.194
r_angle_refined_deg	1.418
r_chiral_restr	0.084
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other