Experiment: 3G98

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	295	30% PEG6000, 100 mM MES, 1 M LiCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K

Crystal Properties
Matthews coefficient	Solvent content
1.88	34.69

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.74	α = 90
b = 54.506	β = 90
c = 66.256	γ = 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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (horizontal focusing)	2007-05-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.98	SSRL	BL11-1

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	1.85	50	98.6	0.053	0.053	46.8	11.4	16315	16087	1	1	26.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.85	1.92	86		0.405	0.405	3.3	6.1	1375

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	SAD	THROUGHOUT	1.85	40.28	2	16315	15234	808	99.22	0.216	0.18598	0.18423	0.21871	RANDOM	29.535

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]
1.01			-0.7		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.152
r_dihedral_angle_4_deg	17.427
r_dihedral_angle_3_deg	11.777
r_scangle_it	10.131
r_scbond_it	7.357
r_mcangle_it	6.246
r_mcbond_it	5.474
r_dihedral_angle_1_deg	4.474
r_angle_refined_deg	0.984
r_nbtor_refined	0.321

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.152
r_dihedral_angle_4_deg	17.427
r_dihedral_angle_3_deg	11.777
r_scangle_it	10.131
r_scbond_it	7.357
r_mcangle_it	6.246
r_mcbond_it	5.474
r_dihedral_angle_1_deg	4.474
r_angle_refined_deg	0.984
r_nbtor_refined	0.321
r_symmetry_hbond_refined	0.261
r_symmetry_vdw_refined	0.244
r_nbd_refined	0.235
r_xyhbond_nbd_refined	0.232
r_chiral_restr	0.071
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1718
Nucleic Acid Atoms
Solvent Atoms	139
Heterogen Atoms

Software

Software
Software Name	Purpose
Blu-Ice	data collection
SOLVE	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 R01GM133198.