Experiment: 2A26

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	10.5	293	ammonium sulphate, CAPS, lithium sulphate, pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.793	α = 90
b = 152.609	β = 90
c = 36.988	γ = 90

Symmetry
Space Group	C 2 2 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		2002-03-17	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC QUANTUM 4		2002-03-30	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.826533	SSRL	BL9-1
2	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91833, 0.83208, 0.92014, 0.95369	SSRL	BL9-2

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	1.2	50	96.7	0.046	65	8.3		50772		-4	16.8

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	1.22			0.381	2

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.2	30	50769	2568	96.61	0.17489	0.17366	0.19833	RANDOM	17.758

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]
0.64			-0.38		-0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	5.421
r_sphericity_bonded	5.333
r_scangle_it	4.77
r_dihedral_angle_1_deg	4.043
r_scbond_it	3.409
r_mcangle_it	2.859
r_angle_refined_deg	1.936
r_mcbond_it	1.828
r_rigid_bond_restr	1.69
r_nbd_refined	0.236

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	5.421
r_sphericity_bonded	5.333
r_scangle_it	4.77
r_dihedral_angle_1_deg	4.043
r_scbond_it	3.409
r_mcangle_it	2.859
r_angle_refined_deg	1.936
r_mcbond_it	1.828
r_rigid_bond_restr	1.69
r_nbd_refined	0.236
r_symmetry_vdw_refined	0.215
r_symmetry_hbond_refined	0.18
r_xyhbond_nbd_refined	0.175
r_chiral_restr	0.11
r_bond_refined_d	0.017
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1244
Nucleic Acid Atoms
Solvent Atoms	230
Heterogen Atoms	19

Software

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