4DWV

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+, 10 mm 2,3,4,5,6-pentafluorobenzyl alcohol, 12 to 25 % 2-methyl-2,4-pentanediol, MICRODIALYSIS, temperature 278k

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.77

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	MARMOSAIC 300 mm CCD	ADJUSTABLE FOCUS K-B PAIR SI PLUS PT, RH COATINGS	2006-03-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.9537	APS	23-ID-D

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	1.14	20	93.7	0.065	12.9	4.75	270489	253394	1	1

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	1.14	1.18	84.5		0.264	3.2	3.74

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	1.14	20	270489	250826	2572	93.65	0.12406	0.12387	0.14373	RANDOM	14.926

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]
0.11	-0.5	0.21	0.26	-0.06	-0.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.256
r_sphericity_free	31.716
r_dihedral_angle_4_deg	13.883
r_dihedral_angle_3_deg	11.32
r_sphericity_bonded	9.439
r_dihedral_angle_1_deg	6.24
r_scangle_it	4.734
r_rigid_bond_restr	3.422
r_scbond_it	3.168
r_mcangle_it	2.191

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.256
r_sphericity_free	31.716
r_dihedral_angle_4_deg	13.883
r_dihedral_angle_3_deg	11.32
r_sphericity_bonded	9.439
r_dihedral_angle_1_deg	6.24
r_scangle_it	4.734
r_rigid_bond_restr	3.422
r_scbond_it	3.168
r_mcangle_it	2.191
r_angle_refined_deg	1.673
r_mcbond_it	1.479
r_angle_other_deg	1.003
r_mcbond_other	0.521
r_chiral_restr	0.102
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
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