1SQG

The crystal structure of the E. coli Fmu apoenzyme at 1.65 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
2.47	50.14

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 59.672	α = 90
b = 48.695	β = 108.65
c = 86.802	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	1.65	31.4	98.66	0.045	23.6	5.3	56917	56794	2	2	18

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	1.65	30	53354	2799	98.68	0.22461	0.2229	0.25721	RANDOM	10.991

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]
		0.03	1.26		-1.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.859
r_dihedral_angle_1_deg	3.611
r_scangle_it	2.815
r_scbond_it	1.815
r_angle_refined_deg	1.316
r_mcangle_it	0.962
r_mcbond_it	0.522
r_nbd_refined	0.249
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.859
r_dihedral_angle_1_deg	3.611
r_scangle_it	2.815
r_scbond_it	1.815
r_angle_refined_deg	1.316
r_mcangle_it	0.962
r_mcbond_it	0.522
r_nbd_refined	0.249
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.164
r_symmetry_hbond_refined	0.102
r_chiral_restr	0.1
r_bond_refined_d	0.009
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3288
Nucleic Acid Atoms
Solvent Atoms	390
Heterogen Atoms

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.