4O0N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1NDL	PDB ENTRY 1NDL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	Protein: 7.5 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Classics II (F6), 0.2M Ammonium sulfate, 0.1M PIS-TRIS pH 5.5, 25% (w/v) PEG 3350., VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.04

Symmetry
Space Group	P 21 21 21

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	Beryllium lenses	2013-11-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.4	30	99.6	0.084	0.084	18.2	5.7	75092	75092		-3	51

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.44	99.8		0.523	0.523	3.2	5.8	3725

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1NDL	2.4	29.49	71019	71019	3771	99.53	0.19462	0.19462	0.19229	0.23791	RANDOM	48.676

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]
1.2			0.34		-1.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	21.305
r_dihedral_angle_4_deg	11.821
r_dihedral_angle_3_deg	9.267
r_long_range_B_refined	5.394
r_long_range_B_other	5.26
r_scangle_other	2.578
r_dihedral_angle_1_deg	2.505
r_mcangle_it	2.174
r_mcangle_other	2.174
r_scbond_it	1.685

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	21.305
r_dihedral_angle_4_deg	11.821
r_dihedral_angle_3_deg	9.267
r_long_range_B_refined	5.394
r_long_range_B_other	5.26
r_scangle_other	2.578
r_dihedral_angle_1_deg	2.505
r_mcangle_it	2.174
r_mcangle_other	2.174
r_scbond_it	1.685
r_scbond_other	1.587
r_mcbond_it	1.363
r_mcbond_other	1.362
r_angle_refined_deg	1.219
r_angle_other_deg	0.706
r_chiral_restr	0.071
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001