Experiment: 3L0F

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KTP	PDB ENTRIES 1KTP and 1JBO
experimental model	PDB	1JBO	PDB ENTRIES 1KTP and 1JBO

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	8 % PEG 2000 , 0.05 M MES, 20 mM MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290-291K

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.45

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 187.1	�� = 90
b = 187.1	�� = 90
c = 59.82	�� = 120

Symmetry
Space Group	H 3 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	ADSC QUANTUM 315r	Double crystal, Si(111)	2009-08-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.0	ALS	8.2.1

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	1.35	42.79	99.8	0.077	0.077	10.9	6.9	87205	86993	2	1	16.3

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	1.35	1.42	99.7		0.849	2.2	5.9	12693

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 ENTRIES 1KTP and 1JBO	1.35	19.5	82594	4367	99.75	0.13553	0.13343	0.17507	RANDOM	16.396

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]
-0.29	-0.15		-0.29		0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.662
r_dihedral_angle_4_deg	14.835
r_dihedral_angle_3_deg	11.335
r_scangle_it	7.746
r_scbond_it	5.721
r_dihedral_angle_1_deg	4.733
r_mcangle_it	3.621
r_angle_refined_deg	2.693
r_mcbond_it	2.67
r_rigid_bond_restr	2.456

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.662
r_dihedral_angle_4_deg	14.835
r_dihedral_angle_3_deg	11.335
r_scangle_it	7.746
r_scbond_it	5.721
r_dihedral_angle_1_deg	4.733
r_mcangle_it	3.621
r_angle_refined_deg	2.693
r_mcbond_it	2.67
r_rigid_bond_restr	2.456
r_angle_other_deg	1.58
r_mcbond_other	1.414
r_chiral_restr	0.133
r_gen_planes_other	0.029
r_bond_refined_d	0.027
r_gen_planes_refined	0.02
r_bond_other_d	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2497
Nucleic Acid Atoms
Solvent Atoms	573
Heterogen Atoms	129

Software

Software
Software Name	Purpose
ADSC	data collection
PHASER	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	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 R01GM157729.