5LGT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V1D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293	Hanging-drop vapor diffusion method at 20 C by mixing equal volumes of 100 microM LSD1-CoREST solution in 5% (w/v) glycerol, 25 mm potassium phosphate, pH 7.2, with reservoir solutions containing 1.2 M sodium/potassium tartrate and 100 mmN-(2-acetamido)-2-iminodiacetic acid, pH 6.5.

Crystal Properties
Matthews coefficient	Solvent content
6.22	80

Symmetry
Space Group	I 2 2 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	MARRESEARCH		2013-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	1.00004	ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	3	57.75	99.6	0.136	0.992	9.2	3.8		50761

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.1	99.9		0.96	0.382	1.1	4.1

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	FOURIER SYNTHESIS	THROUGHOUT	2V1D	3	57.7	48697	967	97.14	0.21204	0.21168	0.2296	RANDOM	85.793

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]
8.32			-4.16		-4.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.284
r_dihedral_angle_3_deg	20.581
r_dihedral_angle_4_deg	18.865
r_long_range_B_refined	10.215
r_long_range_B_other	10.214
r_mcangle_it	7.149
r_mcangle_other	7.149
r_scangle_other	7.126
r_dihedral_angle_1_deg	6.07
r_mcbond_it	4.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.284
r_dihedral_angle_3_deg	20.581
r_dihedral_angle_4_deg	18.865
r_long_range_B_refined	10.215
r_long_range_B_other	10.214
r_mcangle_it	7.149
r_mcangle_other	7.149
r_scangle_other	7.126
r_dihedral_angle_1_deg	6.07
r_mcbond_it	4.47
r_mcbond_other	4.468
r_scbond_it	4.321
r_scbond_other	4.32
r_angle_refined_deg	1.381
r_angle_other_deg	0.822
r_chiral_restr	0.064
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
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