3H6W

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FTJ	PDB entry 1FTJ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	279	20 % PEG 4000, 0.1 M Ammonium sulfate, 0.1 M Cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.28

Symmetry
Space Group	P 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	MAR CCD 165 mm		2006-09-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.8080	EMBL/DESY, HAMBURG	X13

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	1.49	17.38	85.6	0.041	0.041	25.2	3.7		72325			18

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	1.49	1.55	95.4		0.405	0.405	2.6		8047

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1FTJ	1.49	17.38	71603	1392	84.51	0.189	0.232	RANDOM	19.9

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]
0.76		0.84	-1.33		0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.659
r_dihedral_angle_4_deg	21.63
r_dihedral_angle_3_deg	13.571
r_dihedral_angle_1_deg	5.768
r_sphericity_free	4.937
r_scangle_it	2.987
r_scbond_it	2.235
r_sphericity_bonded	2.065
r_mcangle_it	1.44
r_angle_refined_deg	1.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.659
r_dihedral_angle_4_deg	21.63
r_dihedral_angle_3_deg	13.571
r_dihedral_angle_1_deg	5.768
r_sphericity_free	4.937
r_scangle_it	2.987
r_scbond_it	2.235
r_sphericity_bonded	2.065
r_mcangle_it	1.44
r_angle_refined_deg	1.36
r_mcbond_it	1.202
r_rigid_bond_restr	1.153
r_angle_other_deg	0.872
r_mcbond_other	0.39
r_nbd_refined	0.213
r_nbd_other	0.19
r_nbtor_refined	0.182
r_symmetry_vdw_other	0.182
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.131
r_symmetry_vdw_refined	0.125
r_nbtor_other	0.09
r_chiral_restr	0.079
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001