2PIJ

Structure of the Cro protein from prophage Pfl 6 in Pseudomonas fluorescens Pf-5

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.5	298	primary precipitating solution: 2.2M ammonium sulfate, 0.1M tris additional chemicals in drop: 2mM dithiothreitol, 0.2mM EDTA, 0.01% sodium azide, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.02	38.96

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 40.94	α = 90
b = 40.94	β = 90
c = 123.5	γ = 120

Symmetry
Space Group	P 31 2 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	MARMOSAIC 325 mm CCD	flat collimating mirror double crystal monochromator toroid focusing mirror	2005-07-21	M	MAD
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.97935,0.97921,0.91165	SSRL	BL9-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.7	34.08	98.1	0.055	13.5	4.84	13741	13741			39.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.76	90.7		0.434	3	4.28	1222

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MAD	THROUGHOUT	1.7	34.08	13741	13741	677	98.09	0.221	0.221	0.218	0.271	RANDOM	24.302

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]
0.76	0.38		0.76		-1.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.48
r_dihedral_angle_4_deg	23.688
r_dihedral_angle_3_deg	15.701
r_dihedral_angle_1_deg	6.084
r_scangle_it	3.522
r_scbond_it	2.517
r_angle_refined_deg	1.855
r_mcangle_it	1.586
r_mcbond_it	1.197
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.48
r_dihedral_angle_4_deg	23.688
r_dihedral_angle_3_deg	15.701
r_dihedral_angle_1_deg	6.084
r_scangle_it	3.522
r_scbond_it	2.517
r_angle_refined_deg	1.855
r_mcangle_it	1.586
r_mcbond_it	1.197
r_nbtor_refined	0.306
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.193
r_symmetry_hbond_refined	0.185
r_xyhbond_nbd_refined	0.157
r_chiral_restr	0.127
r_bond_refined_d	0.021
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	907
Nucleic Acid Atoms
Solvent Atoms	61
Heterogen Atoms	32

Software

Software
Software Name	Purpose
d*TREK	data scaling
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
Blu-Ice	data collection
CrystalClear	data reduction
CrystalClear	data scaling

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.