5KJC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	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+, 10 MM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 35 % 2-METHYL-2,4-PENTANEDIOL

Crystal Properties
Matthews coefficient	Solvent content
2.26	46

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	NOIR-1		2008-12-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2	0.827	ALS	4.2.2

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	1.2	20	93.6	0.076	11.9	6.88		216331			11.9

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	1.2	1.24	72		0.54	2.3	6.3

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	4DWV	1.2	20	215195	1081	93.54	0.12877	0.12859	0.16809	RANDOM	19.302

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]
0.08	-0.26	0.35	0.06	0.2	-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.282
r_dihedral_angle_2_deg	37.813
r_dihedral_angle_4_deg	13.453
r_dihedral_angle_3_deg	11.667
r_sphericity_bonded	10.987
r_dihedral_angle_1_deg	6.211
r_long_range_B_refined	4.802
r_long_range_B_other	3.661
r_scangle_other	3.174
r_rigid_bond_restr	3.039

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.282
r_dihedral_angle_2_deg	37.813
r_dihedral_angle_4_deg	13.453
r_dihedral_angle_3_deg	11.667
r_sphericity_bonded	10.987
r_dihedral_angle_1_deg	6.211
r_long_range_B_refined	4.802
r_long_range_B_other	3.661
r_scangle_other	3.174
r_rigid_bond_restr	3.039
r_scbond_other	2.799
r_scbond_it	2.797
r_angle_refined_deg	1.928
r_mcangle_it	1.768
r_mcangle_other	1.768
r_mcbond_it	1.469
r_mcbond_other	1.468
r_angle_other_deg	1.027
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