Experiment: 4DXH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HLD	pdb entry 1HLD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	6.7	278	50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL) METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 100 MM 2,2,2-TRIFLUOROETHANOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL, TEMPERATURE 278K, MICRODIALYSIS

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.54

Symmetry
Space Group	P 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 315r	Rosenbaum Rock vertical focusing mirror with Pt, glass, Pd lanes	2009-06-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9184	APS	19-ID

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	1.12	20	94.3	0.046	9.7	4	283954	267668

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	1.12	1.16	91.4		0.365	2.1	4

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1HLD	1.12	20	283954	266085	1352	94.14	0.12663	0.12653	0.14672	RANDOM	13.289

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]
0.16	-0.29	0.19	0.19	0.08	-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.869
r_sphericity_free	31.449
r_dihedral_angle_4_deg	13.447
r_dihedral_angle_3_deg	11.191
r_sphericity_bonded	8.924
r_dihedral_angle_1_deg	6.142
r_scangle_it	4.798
r_scbond_it	3.155
r_rigid_bond_restr	2.948
r_mcangle_it	2.179

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.869
r_sphericity_free	31.449
r_dihedral_angle_4_deg	13.447
r_dihedral_angle_3_deg	11.191
r_sphericity_bonded	8.924
r_dihedral_angle_1_deg	6.142
r_scangle_it	4.798
r_scbond_it	3.155
r_rigid_bond_restr	2.948
r_mcangle_it	2.179
r_angle_refined_deg	1.636
r_mcbond_it	1.458
r_angle_other_deg	0.977
r_mcbond_other	0.502
r_chiral_restr	0.14
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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