5Q1X

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000085a

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% PEG1000, 0.1 M MIB buffer

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 52.15	α = 90
b = 57.23	β = 90
c = 115.08	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		PIXEL	DECTRIS PILATUS 6M		2016-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.42	57.23	98.6	0.061	0.066	0.025	0.998	14.7	6.5		64858

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.42	1.46	97.3		1.437	1.583	0.652	0.461		5.7	4689

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	FOURIER SYNTHESIS	THROUGHOUT	5aho	1.42	57.23	61674	3123	98.42	0.1589	0.1571	0.194	RANDOM	27.675

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]
-0.27			1.29		-1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.488
r_dihedral_angle_2_deg	35.317
r_dihedral_angle_4_deg	14.945
r_sphericity_bonded	13.755
r_dihedral_angle_3_deg	11.628
r_dihedral_angle_1_deg	6.163
r_mcangle_it	2.755
r_mcbond_it	2.111
r_mcbond_other	2.105
r_angle_refined_deg	1.314

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.488
r_dihedral_angle_2_deg	35.317
r_dihedral_angle_4_deg	14.945
r_sphericity_bonded	13.755
r_dihedral_angle_3_deg	11.628
r_dihedral_angle_1_deg	6.163
r_mcangle_it	2.755
r_mcbond_it	2.111
r_mcbond_other	2.105
r_angle_refined_deg	1.314
r_rigid_bond_restr	0.995
r_angle_other_deg	0.947
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2696
Nucleic Acid Atoms
Solvent Atoms	308
Heterogen Atoms	50

Software

Software
Software Name	Purpose
REFMAC	refinement
Aimless	data scaling
PDB_EXTRACT	data extraction
XDS	data reduction
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.