Experiment: 3FFL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	294	0.2M sodium/potassium tartrate, 15% PEG 3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.06

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 80.493	α = 90
b = 64.076	β = 95.23
c = 81.597	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		CCD	ADSC QUANTUM 210		2008-04-02	M	MAD
2	1	x-ray		CCD	ADSC QUANTUM 210		2007-10-15	M	MAD
3	1	x-ray		CCD	ADSC QUANTUM 210		2008-03-16	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 4A	0.97950, 0.97956, 0.97171	PAL/PLS	4A
2	SYNCHROTRON	PAL/PLS BEAMLINE 6B	0.97950, 0.97956, 0.97171	PAL/PLS	6B
3	SYNCHROTRON	PAL/PLS BEAMLINE 6C1	0.97950, 0.97956, 0.97171	PAL/PLS	6C1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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
1,2,3	2.5	41.5	100				24411

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2,3	2.5	2.565	100				1214

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	THROUGHOUT	2.5	41	24411	1300	100	0.21768	0.21647	0.24012	RANDOM	26.414

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]
0.25		-0.08	-0.82		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.707
r_dihedral_angle_4_deg	19.97
r_dihedral_angle_3_deg	17.204
r_dihedral_angle_1_deg	4.134
r_scangle_it	0.893
r_angle_refined_deg	0.822
r_scbond_it	0.528
r_mcangle_it	0.359
r_mcbond_it	0.183
r_chiral_restr	0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.707
r_dihedral_angle_4_deg	19.97
r_dihedral_angle_3_deg	17.204
r_dihedral_angle_1_deg	4.134
r_scangle_it	0.893
r_angle_refined_deg	0.822
r_scbond_it	0.528
r_mcangle_it	0.359
r_mcbond_it	0.183
r_chiral_restr	0.05
r_bond_refined_d	0.004
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3997
Nucleic Acid Atoms
Solvent Atoms	48
Heterogen Atoms

Software

Software
Software Name	Purpose
ADSC	data collection
SOLVE	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.