1SQF

The crystal structure of E. coli Fmu binary complex with S-Adenosylmethionine at 2.1 A resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.4	293	PEG4000, Tris-HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.61

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 57.407	α = 90
b = 49.282	β = 109.47
c = 86.92	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

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 4			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.921	SSRL	BL9-1

Data Collection

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	2	31.55	99	0.043	18.9	6.4	31507	31286	2	2	27.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.03

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.1	30	24808	2226	99.83	0.23063	0.22648	0.27635	RANDOM	22.591

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]
1.24		-0.36	1.08		-2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.055
r_dihedral_angle_1_deg	4.858
r_scangle_it	4.413
r_scbond_it	3.085
r_angle_refined_deg	2.054
r_mcangle_it	1.777
r_mcbond_it	1.081
r_symmetry_vdw_refined	0.4
r_nbd_refined	0.296
r_xyhbond_nbd_refined	0.202

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.055
r_dihedral_angle_1_deg	4.858
r_scangle_it	4.413
r_scbond_it	3.085
r_angle_refined_deg	2.054
r_mcangle_it	1.777
r_mcbond_it	1.081
r_symmetry_vdw_refined	0.4
r_nbd_refined	0.296
r_xyhbond_nbd_refined	0.202
r_symmetry_hbond_refined	0.162
r_chiral_restr	0.133
r_bond_refined_d	0.023
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3289
Nucleic Acid Atoms
Solvent Atoms	115
Heterogen Atoms	27

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.