5JQ0

Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.7	298	SODIUM CITRATE 1.3M, TRIS-HCL 0.1M

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 42.35	α = 90
b = 41.19	β = 104.4
c = 72.03	γ = 90

Symmetry
Space Group	P 1 21 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	RIGAKU SATURN 944		2013-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54178

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	1.4	50	89.1	0.037	31.8	4.5		42313

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	1.4	1.42	74.2		0.21	5.7	3.5

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	FOURIER SYNTHESIS	THROUGHOUT	1CA2	1.4	50	39512	2082	87.51	0.1075	0.1054	0.1461	RANDOM	13.898

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]
0.13		0.31	-0.3		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.486
r_sphericity_free	25.373
r_dihedral_angle_4_deg	25.047
r_dihedral_angle_3_deg	10.995
r_sphericity_bonded	9.968
r_dihedral_angle_1_deg	6.523
r_rigid_bond_restr	2.673
r_mcangle_it	2.202
r_mcbond_it	1.807
r_angle_refined_deg	1.805

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.486
r_sphericity_free	25.373
r_dihedral_angle_4_deg	25.047
r_dihedral_angle_3_deg	10.995
r_sphericity_bonded	9.968
r_dihedral_angle_1_deg	6.523
r_rigid_bond_restr	2.673
r_mcangle_it	2.202
r_mcbond_it	1.807
r_angle_refined_deg	1.805
r_mcbond_other	1.797
r_angle_other_deg	0.836
r_chiral_restr	0.104
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2049
Nucleic Acid Atoms
Solvent Atoms	238
Heterogen Atoms	23

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
REFMAC	phasing
CrystalClear	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.