4OP0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CGH	PDB ENTRY 2CGH

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	0.1 M Tris-HCl, pH 7.8, 0.2 M lithium sulfate, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.54

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	MAR CCD 165 mm	mirrors: 1: Rh-coated, zerodur, vertical focusing possible, 2: Rh-coated, zerodur, vertically focusing	2006-02-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.9762	EMBL/DESY, HAMBURG	BW7A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	31.36	97.4	0.098	15.6	12		51119	2	2	24.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.8	95.9		0.526	3.25	7.1	7904

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	PDB ENTRY 2CGH	1.7	31.36	48546	2550	100	0.194	0.192	0.242	RANDOM	28.938

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]
-0.39		-0.58	1.37		-1.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.506
r_dihedral_angle_4_deg	18.981
r_dihedral_angle_3_deg	13.586
r_dihedral_angle_1_deg	6.753
r_scangle_it	3.199
r_scbond_it	2.227
r_angle_refined_deg	1.749
r_mcangle_it	1.401
r_angle_other_deg	1.001
r_mcbond_it	0.916

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.506
r_dihedral_angle_4_deg	18.981
r_dihedral_angle_3_deg	13.586
r_dihedral_angle_1_deg	6.753
r_scangle_it	3.199
r_scbond_it	2.227
r_angle_refined_deg	1.749
r_mcangle_it	1.401
r_angle_other_deg	1.001
r_mcbond_it	0.916
r_symmetry_vdw_refined	0.324
r_mcbond_other	0.287
r_symmetry_vdw_other	0.261
r_symmetry_hbond_refined	0.248
r_nbd_refined	0.221
r_nbd_other	0.217
r_xyhbond_nbd_refined	0.189
r_nbtor_refined	0.171
r_chiral_restr	0.111
r_nbtor_other	0.09
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001