Experiment: 2FF3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	6.5	293.15	5% PEG 8000, 0.1M sodium acetate, 10mM calcium chloride, pH 6.5, microbatch, temperature 293.15K

Crystal Properties
Matthews coefficient	Solvent content
3.08	60.01

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 56.996	�� = 90
b = 69.347	�� = 90
c = 179.868	�� = 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 4		2004-12-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9756	ESRF	ID29

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	1.99	89.8	97.03			49185	45279

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	2	54.88	45279	2419	97.03	0.21218	0.2102	0.2501	RANDOM	24.671

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]
			-0.78		0.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.256
r_dihedral_angle_4_deg	19.96
r_dihedral_angle_3_deg	14.752
r_dihedral_angle_1_deg	4.812
r_scangle_it	2.004
r_scbond_it	1.513
r_angle_refined_deg	1.052
r_mcbond_it	0.799
r_mcangle_it	0.794
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.256
r_dihedral_angle_4_deg	19.96
r_dihedral_angle_3_deg	14.752
r_dihedral_angle_1_deg	4.812
r_scangle_it	2.004
r_scbond_it	1.513
r_angle_refined_deg	1.052
r_mcbond_it	0.799
r_mcangle_it	0.794
r_nbtor_refined	0.3
r_symmetry_vdw_refined	0.196
r_nbd_refined	0.18
r_symmetry_hbond_refined	0.16
r_xyhbond_nbd_refined	0.12
r_chiral_restr	0.072
r_metal_ion_refined	0.068
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3819
Nucleic Acid Atoms
Solvent Atoms	339
Heterogen Atoms	34

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
CCP4	data scaling
AMoRE	phasing

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 R01GM157729.