Experiment: 2HF9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2HF8	PDB entry: 2Hf8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293	150 mM maleic acid disodium salt, 42.5 mM HCl, 20% PEG3350, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.19

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	ADSC		2005-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9758	ESRF	ID14-1

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	2.1	20	98.6	0.048	20.54	6.5	51141	51141	3		24.484

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)
	2.1	2.2	93.1		0.084	9.3	6.4	6342

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry: 2Hf8	1.9	19.96	37222	37222	3723	100	0.22	0.217	0.241	RANDOM	16.316

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]
0.8			-0.28		-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.368
r_dihedral_angle_4_deg	17.76
r_dihedral_angle_3_deg	13.069
r_dihedral_angle_1_deg	5.269
r_scangle_it	1.732
r_angle_refined_deg	1.104
r_scbond_it	1.032
r_mcangle_it	0.733
r_mcbond_it	0.439
r_nbtor_refined	0.293

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.368
r_dihedral_angle_4_deg	17.76
r_dihedral_angle_3_deg	13.069
r_dihedral_angle_1_deg	5.269
r_scangle_it	1.732
r_angle_refined_deg	1.104
r_scbond_it	1.032
r_mcangle_it	0.733
r_mcbond_it	0.439
r_nbtor_refined	0.293
r_nbd_refined	0.185
r_symmetry_metal_ion_refined	0.162
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.123
r_metal_ion_refined	0.119
r_symmetry_hbond_refined	0.082
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.003