Experiment: 2HOX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1LK9	PDB ENTRY 1LK9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	PEG 4000, AMMONIUM ACETATE, TRI- SODIUM CITRATE, PH 5.6, pH 5.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.24	44.7

Symmetry
Space Group	P 1 21 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 4		2003-06-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.39	46.1	95.7	0.049	0.049	40.4	3.08	327315	327315		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.39	1.41	78.1		0.598	0.598	2.1	2.2

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 1LK9	1.4	46.1	327315	310776	16535	96.47	0.16914	0.16724	0.20452	RANDOM	17.133

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]
-0.03		0.44	-0.45		0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.808
r_sphericity_free	25.393
r_dihedral_angle_4_deg	15.317
r_dihedral_angle_3_deg	12.538
r_sphericity_bonded	10.818
r_rigid_bond_restr	6.646
r_dihedral_angle_1_deg	6.113
r_scangle_it	5.987
r_scbond_it	4.542
r_mcangle_it	2.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.808
r_sphericity_free	25.393
r_dihedral_angle_4_deg	15.317
r_dihedral_angle_3_deg	12.538
r_sphericity_bonded	10.818
r_rigid_bond_restr	6.646
r_dihedral_angle_1_deg	6.113
r_scangle_it	5.987
r_scbond_it	4.542
r_mcangle_it	2.86
r_mcbond_it	2.554
r_angle_refined_deg	1.728
r_angle_other_deg	0.991
r_mcbond_other	0.529
r_symmetry_vdw_other	0.284
r_symmetry_vdw_refined	0.241
r_symmetry_hbond_refined	0.227
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.211
r_nbd_other	0.2
r_nbtor_refined	0.189
r_chiral_restr	0.109
r_nbtor_other	0.093
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_gen_planes_other	0.005
r_bond_other_d	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other