Experiment: 1S5F

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	PEG 3350, lithium citrate, galactose, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.57	51.85

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 60.157	α = 90
b = 110.97	β = 90
c = 123.554	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	ADSC QUANTUM 315		2002-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.0781	ALS	8.2.2

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	2.6	48.62	94.7	0.133	10.2	3.8	24832	24832

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	2.6	2.69	96.7		0.546	2.75		2478

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	MOLECULAR REPLACEMENT	THROUGHOUT	CTY30S Form 3 structure (PDB ID 1S5B)	2.6	28.99	23550	23550	1263	94.71	0.21565	0.21565	0.21335	0.26031	RANDOM	26.277

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]
-0.01			0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.636
r_angle_refined_deg	1.226
r_angle_other_deg	0.88
r_metal_ion_refined	0.3
r_symmetry_vdw_other	0.22
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.206
r_nbd_other	0.189
r_symmetry_vdw_refined	0.188
r_nbd_refined	0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.636
r_angle_refined_deg	1.226
r_angle_other_deg	0.88
r_metal_ion_refined	0.3
r_symmetry_vdw_other	0.22
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.206
r_nbd_other	0.189
r_symmetry_vdw_refined	0.188
r_nbd_refined	0.17
r_nbtor_other	0.085
r_chiral_restr	0.067
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.003
r_gen_planes_other	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5660
Nucleic Acid Atoms
Solvent Atoms	59
Heterogen Atoms	61

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
MOLREP	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.