Experiment: 2IHC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20 % PEG3350, 200 mM MgCl2, 0.1M Tris buffer, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.07

Symmetry
Space Group	C 1 2 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 225 mm CCD		2006-08-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.978	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.45	50	99.3		3.7		19702

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.45	2.54	99.4

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Molecular replacement search model = pdb entry 1R2B	2.44	33.3	18692	18692	1010	98.81	0.24841	0.24841	0.2467	0.2777	RANDOM	54.379

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]
2.55		-3.41	-0.86		-3.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.393
r_dihedral_angle_3_deg	15.665
r_dihedral_angle_4_deg	14.506
r_dihedral_angle_1_deg	5.944
r_scangle_it	2.133
r_scbond_it	1.471
r_angle_refined_deg	1.453
r_angle_other_deg	1.098
r_mcangle_it	0.932
r_mcbond_it	0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.393
r_dihedral_angle_3_deg	15.665
r_dihedral_angle_4_deg	14.506
r_dihedral_angle_1_deg	5.944
r_scangle_it	2.133
r_scbond_it	1.471
r_angle_refined_deg	1.453
r_angle_other_deg	1.098
r_mcangle_it	0.932
r_mcbond_it	0.57
r_symmetry_vdw_refined	0.216
r_nbd_refined	0.213
r_symmetry_vdw_other	0.193
r_nbd_other	0.188
r_nbtor_refined	0.178
r_xyhbond_nbd_refined	0.175
r_symmetry_hbond_refined	0.169
r_mcbond_other	0.137
r_chiral_restr	0.087
r_nbtor_other	0.087
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded