3IS8

Structure of mineralized Bfrb soaked with FeSO4 from Pseudomonas aeruginosa to 2.25A Resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	277	35% MPD, 100mM MES, 200mM Li2SO4, pH 6.0, vapor diffusion, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.98	58.67

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 125.723	α = 90
b = 203.278	β = 90
c = 207.724	γ = 90

Symmetry
Space Group	P 21 21 21

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 210r		2009-03-13		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-BM	1.0000	APS	17-BM

Data Collection

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	2.25	50	99.7	0.135	0.135	13.118	7.4		251658		-3	28.3

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)
	2.25	2.33	98.5		0.692	0.692	1.853	5.6	24621

Refinement

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 3IS7	2.25	50	250556	12585	99.74	0.179	0.177	0.226	RANDOM	24.991

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]
-0.5			-0.57		1.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.559
r_dihedral_angle_4_deg	27.908
r_dihedral_angle_3_deg	18.963
r_dihedral_angle_1_deg	5.043
r_scangle_it	4.673
r_scbond_it	2.838
r_angle_refined_deg	1.683
r_mcangle_it	1.626
r_angle_other_deg	1.16
r_mcbond_it	0.815

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.559
r_dihedral_angle_4_deg	27.908
r_dihedral_angle_3_deg	18.963
r_dihedral_angle_1_deg	5.043
r_scangle_it	4.673
r_scbond_it	2.838
r_angle_refined_deg	1.683
r_mcangle_it	1.626
r_angle_other_deg	1.16
r_mcbond_it	0.815
r_mcbond_other	0.217
r_chiral_restr	0.114
r_bond_refined_d	0.019
r_gen_planes_refined	0.006
r_bond_other_d
r_gen_planes_other

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	30805
Nucleic Acid Atoms
Solvent Atoms	1500
Heterogen Atoms	658

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
d*TREK	data scaling
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.