3BZB

Crystal structure of uncharacterized protein CMQ451C from the primitive red alga Cyanidioschyzon merolae

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein solution (10 mg/mL Se-Met protein, 0.050 M Sodium chloride, 0.0003 M TCEP, 0.005 M MES pH 6.0) mixed in a 1:1 ratio with the Well solution (9% PEG 5000, 1.44 M Tetramethylammonium chloride, 0.10 M Triethanolamine pH 8.0 ). Cryoprotected with fomblin, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.26

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 103.783	α = 90
b = 103.783	β = 90
c = 105.385	γ = 120

Symmetry
Space Group	P 31 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	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2007-11-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97927	APS	23-ID-D

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	2.79	46.554	99.4	0.126	11.232	19.1		16619

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	2.79	2.9	94.8		0.705	1.487	10.1	1565

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	SAD	THROUGHOUT	2.79	46.554	16565	842	98.901	0.212	0.209	0.261	RANDOM	35.398

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]
2.783	1.391		2.783		-4.174

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.716
r_dihedral_angle_3_deg	18.668
r_dihedral_angle_4_deg	13.779
r_dihedral_angle_1_deg	6.166
r_scangle_it	1.751
r_angle_refined_deg	1.191
r_scbond_it	1.013
r_mcangle_it	0.715
r_mcbond_it	0.381
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.716
r_dihedral_angle_3_deg	18.668
r_dihedral_angle_4_deg	13.779
r_dihedral_angle_1_deg	6.166
r_scangle_it	1.751
r_angle_refined_deg	1.191
r_scbond_it	1.013
r_mcangle_it	0.715
r_mcbond_it	0.381
r_nbtor_refined	0.308
r_nbd_refined	0.215
r_symmetry_vdw_refined	0.153
r_xyhbond_nbd_refined	0.128
r_chiral_restr	0.081
r_symmetry_hbond_refined	0.07
r_bond_refined_d	0.009
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3014
Nucleic Acid Atoms
Solvent Atoms	13
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHARP	phasing
DM	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
HKL-2000	data reduction

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.