5JLI

Nitric oxide complex of the L16A mutant of cytochrome c prime from Alcaligenes xylosoxidans

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	2.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.39

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 53.629	α = 90
b = 53.629	β = 90
c = 180.523	γ = 120

Symmetry
Space Group	P 65 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M-F		2015-10-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.55	46.44	98.8	0.073	0.999	11.9	6.3		23047

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	1.55	1.63	98.1		0.76	1.9	6.5

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	2yl0	1.55	46.44	21801	1155	98.37	0.1728	0.1705	0.2138	RANDOM	22.068

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]
-0.37	-0.19		-0.37		1.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.506
r_sphericity_free	27.816
r_dihedral_angle_4_deg	19.954
r_sphericity_bonded	14.301
r_dihedral_angle_3_deg	13.954
r_dihedral_angle_1_deg	4.992
r_mcangle_it	2.852
r_mcbond_it	2.274
r_mcbond_other	2.252
r_rigid_bond_restr	2.251

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.506
r_sphericity_free	27.816
r_dihedral_angle_4_deg	19.954
r_sphericity_bonded	14.301
r_dihedral_angle_3_deg	13.954
r_dihedral_angle_1_deg	4.992
r_mcangle_it	2.852
r_mcbond_it	2.274
r_mcbond_other	2.252
r_rigid_bond_restr	2.251
r_angle_refined_deg	2.184
r_angle_other_deg	1.024
r_chiral_restr	0.105
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	955
Nucleic Acid Atoms
Solvent Atoms	135
Heterogen Atoms	67

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
SCALA	data scaling
PHASER	phasing
XDS	data reduction

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 R01GM133198.