Experiment: 3FFQ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Q43	pdb entry 1Q43

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Two uL protein (5-7 mg/mL) mixed with one uL reservoir solution composed of 0.4 M NaCl, 0.1 NaBr, 0.1 M MES, pH 6.0, 20% glycerol (v/v), and 20% PEG 8000 (w/v). Crystals grew within eight weeks and harvested an additional eight weeks after initial growth, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.55

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 95.285	α = 90
b = 95.285	β = 90
c = 123.555	γ = 90

Symmetry
Space Group	I 4

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 4	Doubly focusing toroidal mirror	2003-06-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C	0.92	NSLS	X26C

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	2.16	50	99.9	0.075	23.3	3		21512		-1	47.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.16	2.24	99.8		0.46	2.7	2.3	5817

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1Q43	2.4	20	-1	20412	20404	1103	99.96	0.24517	0.24517	0.24314	0.28292	RANDOM	38.365

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]
2.31			2.31		-4.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	20.45
r_dihedral_angle_3_deg	9.797
r_dihedral_angle_4_deg	6.906
r_scangle_it	3.887
r_scbond_it	2.731
r_dihedral_angle_1_deg	1.76
r_mcangle_it	1.493
r_mcbond_it	0.964
r_angle_refined_deg	0.898
r_nbtor_refined	0.325

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	20.45
r_dihedral_angle_3_deg	9.797
r_dihedral_angle_4_deg	6.906
r_scangle_it	3.887
r_scbond_it	2.731
r_dihedral_angle_1_deg	1.76
r_mcangle_it	1.493
r_mcbond_it	0.964
r_angle_refined_deg	0.898
r_nbtor_refined	0.325
r_symmetry_vdw_refined	0.286
r_nbd_refined	0.268
r_symmetry_hbond_refined	0.235
r_xyhbond_nbd_refined	0.217
r_chiral_restr	0.086
r_gen_planes_refined	0.003
r_bond_refined_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2826
Nucleic Acid Atoms
Solvent Atoms	71
Heterogen Atoms	9

Software

Software
Software Name	Purpose
CBASS	data collection
MOLREP	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.