2FM6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SML	PDB ENTRY 1SML

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	280	AS, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 280K

Crystal Properties
Matthews coefficient	Solvent content
2.5	51

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2005-05-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.979667	ESRF	BM30A

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	1.75	45.5	99.5	0.072	0.072	7.8	7.2	60974	64243	2	2

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	1.75	1.85	99.5		0.403	0.403	2	7.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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 1SML	1.75	45.5	2	60974	60974	3256	99.5	0.1775	0.1775	0.17616	0.20301	RANDOM	17.221

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]
-0.02	-0.01		-0.02		0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.56
r_scangle_it	3.597
r_scbond_it	2.231
r_angle_refined_deg	1.453
r_mcangle_it	1.402
r_angle_other_deg	0.823
r_mcbond_it	0.779
r_nbd_refined	0.348
r_symmetry_vdw_other	0.334
r_symmetry_vdw_refined	0.274

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.56
r_scangle_it	3.597
r_scbond_it	2.231
r_angle_refined_deg	1.453
r_mcangle_it	1.402
r_angle_other_deg	0.823
r_mcbond_it	0.779
r_nbd_refined	0.348
r_symmetry_vdw_other	0.334
r_symmetry_vdw_refined	0.274
r_nbd_other	0.256
r_symmetry_hbond_refined	0.243
r_xyhbond_nbd_refined	0.178
r_metal_ion_refined	0.092
r_chiral_restr	0.086
r_nbtor_other	0.083
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002