Experiment: 1SHL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.8	277	citrate, lithium sulfate, sodium chloride, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.9	68.44

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 90.22	α = 90
b = 90.22	β = 90
c = 186.621	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	93	CCD	ADSC QUANTUM 4	beamline 9-1 standard	2003-01-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.8856	SSRL	BL9-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	3	21.7	99.3	0.076	7.89	5.7		18022			75.82

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)
	3	3.08	99.9		0.46	1.4	5.8	1286

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 1K88	3	10	17536	16639	897	99.19	0.22362	0.2236	0.2211	0.27327	RANDOM	56.095

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]
3.45	1.73		3.45		-5.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.99
r_mcangle_it	3.829
r_scangle_it	3.503
r_scbond_it	2.226
r_mcbond_it	2.16
r_angle_refined_deg	1.297
r_nbd_refined	0.222
r_symmetry_vdw_refined	0.217
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.117

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.99
r_mcangle_it	3.829
r_scangle_it	3.503
r_scbond_it	2.226
r_mcbond_it	2.16
r_angle_refined_deg	1.297
r_nbd_refined	0.222
r_symmetry_vdw_refined	0.217
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.117
r_chiral_restr	0.086
r_bond_refined_d	0.009
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3164
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	32

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.