3JSO

Classic Protein With a New Twist: crystal structure of a LexA repressor DNA complex

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop	6.8	292	0.1M Bis-tris propane, 0.05M sodium tartrate, 10% glycerol, 15% ethylene glycol, 14% (w/v) PEG3350, pH 6.8, hanging drop, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.78

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.975	α = 90
b = 106.935	β = 90
c = 65.895	γ = 90

Symmetry
Space Group	P 21 21 2

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	RAYONIX MX-300	mirros	2008-12-05	M	SINGLE WAVELENGTH
2	1	x-ray		M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

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	2.29	50	72.2	0.065	21.4	5.4	23570	23570	5	5

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	MAD, MR	THROUGHOUT	2.29	37.53	21609	1084	66.23	0.268	0.266	0.306	RANDOM	84.018

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]
-0.27			-0.36		0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.855
r_dihedral_angle_3_deg	13.314
r_dihedral_angle_4_deg	10.96
r_dihedral_angle_1_deg	3.826
r_angle_refined_deg	0.915
r_scangle_it	0.527
r_scbond_it	0.283
r_mcangle_it	0.179
r_mcbond_it	0.099
r_chiral_restr	0.048

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.855
r_dihedral_angle_3_deg	13.314
r_dihedral_angle_4_deg	10.96
r_dihedral_angle_1_deg	3.826
r_angle_refined_deg	0.915
r_scangle_it	0.527
r_scbond_it	0.283
r_mcangle_it	0.179
r_mcbond_it	0.099
r_chiral_restr	0.048
r_bond_refined_d	0.005
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2902
Nucleic Acid Atoms	896
Solvent Atoms	81
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
SOLVE	phasing
DM	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection

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.