Experiment: 5J1L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		296	HEPES, Jeffamine ED-2001

Crystal Properties
Matthews coefficient	Solvent content
1.75	29.84

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	CCD	ADSC QUANTUM 270		2015-10-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.9793	PAL/PLS	7A (6B, 6C1)

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	2.27	50.01	99.8	20.8	4.1		29291

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	2.27	2.31	100		4	4.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.27	50.01	27755	1517	99.33	0.17736	0.17439	0.23264	RANDOM	32.789

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]
0.34		-1.1	-0.23		0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.197
r_dihedral_angle_4_deg	13.851
r_dihedral_angle_3_deg	13.648
r_dihedral_angle_1_deg	7.08
r_long_range_B_refined	5.903
r_long_range_B_other	5.866
r_scangle_other	3.843
r_mcangle_it	3.179
r_mcangle_other	3.179
r_scbond_it	2.318

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.197
r_dihedral_angle_4_deg	13.851
r_dihedral_angle_3_deg	13.648
r_dihedral_angle_1_deg	7.08
r_long_range_B_refined	5.903
r_long_range_B_other	5.866
r_scangle_other	3.843
r_mcangle_it	3.179
r_mcangle_other	3.179
r_scbond_it	2.318
r_scbond_other	2.317
r_mcbond_it	1.949
r_mcbond_other	1.947
r_angle_refined_deg	1.466
r_angle_other_deg	0.948
r_chiral_restr	0.093
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.002
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