3C1T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C29	pdb entry 2c29

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	NaCl 50 mM, PEG 3350 29%, Hepes 100 mM, NaN3 3 mM, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.71

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 210	mirrors	2005-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.04	ESRF	ID29

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	2.252	89.08	99.8	0.079	0.079	5.4	3.3	69437	69437			30

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)
	2.252	2.37	100		0.289	0.289	2	3.3	10024

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	pdb entry 2c29	2.252	89.09	65910	65910	3485	99.71	0.18943	0.18943	0.18591	0.25548	RANDOM	35.303

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]
0.15		-0.68	1.71		-2.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.877
r_dihedral_angle_3_deg	15.464
r_dihedral_angle_4_deg	15.034
r_dihedral_angle_1_deg	5.81
r_angle_other_deg	4.316
r_mcangle_it	3.877
r_scangle_it	3.828
r_scbond_it	2.778
r_mcbond_it	2.568
r_angle_refined_deg	1.925

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.877
r_dihedral_angle_3_deg	15.464
r_dihedral_angle_4_deg	15.034
r_dihedral_angle_1_deg	5.81
r_angle_other_deg	4.316
r_mcangle_it	3.877
r_scangle_it	3.828
r_scbond_it	2.778
r_mcbond_it	2.568
r_angle_refined_deg	1.925
r_symmetry_hbond_refined	0.263
r_nbd_other	0.235
r_symmetry_vdw_refined	0.219
r_nbd_refined	0.211
r_xyhbond_nbd_refined	0.188
r_nbtor_refined	0.187
r_symmetry_vdw_other	0.178
r_nbtor_other	0.113
r_chiral_restr	0.104
r_bond_refined_d	0.014
r_xyhbond_nbd_other	0.008
r_gen_planes_other	0.007
r_gen_planes_refined	0.005
r_bond_other_d
r_mcbond_other