Experiment: 1XWD

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	PEG 3350, lithium sulfate, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.03	59

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 121.33	α = 90
b = 66.938	β = 99.13
c = 148.629	γ = 90

Symmetry
Space Group	C 1 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	100	CCD	MARRESEARCH		2003-03-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.98	APS	31-ID

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	2.9	25	98.6	0.069	0.069	12.4	3	25282	25282		-3	45.2

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	2.9	3	97.7		0.388	0.388	3.4	3	2494

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	PDB entry 1FL7	2.92	25	25282	25282	1262	98.02	0.2213	0.2213	0.2193	0.259	RANDOM	56.3

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]
2.72		-1.18	-0.37		-2.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.573
r_dihedral_angle_3_deg	19.924
r_dihedral_angle_4_deg	16.71
r_dihedral_angle_1_deg	5.304
r_scangle_it	4.234
r_scbond_it	2.901
r_mcangle_it	2.884
r_mcbond_it	1.948
r_angle_refined_deg	1.427
r_nbtor_refined	0.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.573
r_dihedral_angle_3_deg	19.924
r_dihedral_angle_4_deg	16.71
r_dihedral_angle_1_deg	5.304
r_scangle_it	4.234
r_scbond_it	2.901
r_mcangle_it	2.884
r_mcbond_it	1.948
r_angle_refined_deg	1.427
r_nbtor_refined	0.323
r_nbd_refined	0.255
r_symmetry_vdw_refined	0.255
r_xyhbond_nbd_refined	0.18
r_chiral_restr	0.089
r_symmetry_hbond_refined	0.064
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6815
Nucleic Acid Atoms
Solvent Atoms	50
Heterogen Atoms	166

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
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.