Experiment: 3ICS

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ICR

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	288	8-16% PEG 8000, 2% 2-methyl-2,4-pentanediol, 0.2M potassium acetate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.28

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.37	α = 90
b = 110.47	β = 101.87
c = 80.02	γ = 90

Symmetry
Space Group	P 1 21 1

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 4			M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C	0.9790	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	1.94	39.16	99.1	0.087	7.1		84704	83942

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	1.94	1.99	98.2		0.372	2.3		86257

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3ICR	1.94	39.16	79632	4223	99.03	0.18544	0.18314	0.22809	RANDOM	40.778

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]
0.16		0.09	-0.1		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.371
r_dihedral_angle_4_deg	20.556
r_dihedral_angle_3_deg	14.142
r_dihedral_angle_1_deg	5.59
r_scangle_it	2.754
r_scbond_it	1.859
r_angle_refined_deg	1.265
r_mcangle_it	1.056
r_mcbond_it	0.859
r_nbtor_refined	0.304

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.371
r_dihedral_angle_4_deg	20.556
r_dihedral_angle_3_deg	14.142
r_dihedral_angle_1_deg	5.59
r_scangle_it	2.754
r_scbond_it	1.859
r_angle_refined_deg	1.265
r_mcangle_it	1.056
r_mcbond_it	0.859
r_nbtor_refined	0.304
r_nbd_refined	0.197
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.12
r_symmetry_hbond_refined	0.12
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8596
Nucleic Acid Atoms
Solvent Atoms	728
Heterogen Atoms	229

Software

Software
Software Name	Purpose
CBASS	data collection
REFMAC	refinement
d*TREK	data reduction
d*TREK	data scaling
REFMAC	phasing

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.