5NJ1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4J1A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	20% ethylene glycol, 0.1 M sodium acetate at pH 4.5, 0.6 M sodium nitrate. Crystals of the adduct with AP1 were obtained upon two days soaking of pregrown HEWL crystals in a solution containing 5 mM AP1 dissolved in DMSO and added to the crystal mother liquor.

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.52

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	RIGAKU SATURN 944		2014-10-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	1.85	56.23	97.7	0.084	24.9	3.2		10091

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	1.85	1.88	87.6		0.487	2	2

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	4J1A	1.85	56.22	9573	491	97.77	0.18535	0.18239	0.24153	RANDOM	35.641

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]
-2.42			-2.42		4.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.992
r_dihedral_angle_4_deg	21.481
r_dihedral_angle_3_deg	15.434
r_long_range_B_refined	7.415
r_long_range_B_other	7.278
r_dihedral_angle_1_deg	6.897
r_scangle_other	5.765
r_scbond_it	3.975
r_scbond_other	3.88
r_mcangle_other	3.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.992
r_dihedral_angle_4_deg	21.481
r_dihedral_angle_3_deg	15.434
r_long_range_B_refined	7.415
r_long_range_B_other	7.278
r_dihedral_angle_1_deg	6.897
r_scangle_other	5.765
r_scbond_it	3.975
r_scbond_other	3.88
r_mcangle_other	3.21
r_mcangle_it	3.209
r_mcbond_it	2.493
r_mcbond_other	2.44
r_angle_refined_deg	1.957
r_angle_other_deg	1.026
r_chiral_restr	0.113
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
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