2C5E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C54	PDB ENTRY 2C54

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6		100 MM BIS-TRIS PH 6.0, 2.2 M AMMONIUM SULPHATE. SITTING DROP, VAPOUR DIFFUSION. CRYOPTROTECTED WITH 6 M SODIUM FORMATE.

Crystal Properties
Matthews coefficient	Solvent content
1.75	29.21

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 CCD		2005-05-15	M	SINGLE WAVELENGTH

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

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	1.7	35.22	99.8	0.09	13.2	3.8		73777			15.5

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	1.7	1.79	99.7		0.44	2.2	3.8

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 2C54	1.7	34.61	73742	3705	99.8	0.134	0.131	0.193	RANDOM	16.41

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]
-0.624		-0.273	1.25		-0.711

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.171
r_dihedral_angle_4_deg	21.818
r_dihedral_angle_3_deg	13.304
r_dihedral_angle_1_deg	6.494
r_scangle_it	4.412
r_scbond_it	3.194
r_mcangle_it	2.079
r_angle_refined_deg	1.735
r_mcbond_it	1.556
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.171
r_dihedral_angle_4_deg	21.818
r_dihedral_angle_3_deg	13.304
r_dihedral_angle_1_deg	6.494
r_scangle_it	4.412
r_scbond_it	3.194
r_mcangle_it	2.079
r_angle_refined_deg	1.735
r_mcbond_it	1.556
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.224
r_nbd_refined	0.208
r_symmetry_hbond_refined	0.2
r_xyhbond_nbd_refined	0.19
r_chiral_restr	0.12
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded