Experiment: 1T5D

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	277	6-8% PEG 4000;10% glycerol; 0.25 M CaCl2; 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.84	56.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 124.979	α = 90
b = 124.979	β = 90
c = 69.001	γ = 120

Symmetry
Space Group	P 32 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	IMAGE PLATE	RIGAKU RAXIS IV		2003-08-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.2	25.41	96.1	0.066	13.6	2.5	31505	30276			40.8

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	2.2	2.28	78.5		0.373			2435

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.206	25.41	28772	1496	95.99	0.18067	0.18067	0.17845	0.22313	RANDOM	29.757

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]
1.48	0.74		1.48		-2.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.733
r_scangle_it	2.523
r_scbond_it	1.543
r_angle_refined_deg	1.203
r_mcangle_it	0.855
r_mcbond_it	0.448
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.194
r_xyhbond_nbd_refined	0.149
r_symmetry_hbond_refined	0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.733
r_scangle_it	2.523
r_scbond_it	1.543
r_angle_refined_deg	1.203
r_mcangle_it	0.855
r_mcbond_it	0.448
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.194
r_xyhbond_nbd_refined	0.149
r_symmetry_hbond_refined	0.12
r_metal_ion_refined	0.083
r_chiral_restr	0.079
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3784
Nucleic Acid Atoms
Solvent Atoms	325
Heterogen Atoms	11

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SnB	phasing
PHASES	phasing
REFMAC	refinement

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.