6RPS

X-ray crystal structure of carbonic anhydrase XII complexed with a theranostic monoclonal antibody fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	I 2 2 2
Unit cell lengths	77.335, 222.165, 266.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.650 - 2.790
R-factor	0.2032
Rwork	0.203
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ww8 3fo0
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.790	7.590	2.790
Rmerge	0.091	0.044	0.489
Rmeas	0.102	0.049	0.610
Rpim	0.044	0.021	0.357
Total number of observations	272450
Number of reflections	56400	3085	2576
<I/σ(I)>	8.6
Completeness [%]	98.1	99.7	91.8
Redundancy	4.8	5.5	2.5
CC(1/2)		0.998	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.5M AMMONIUM SULFATE 0.1M SODIUM ACETATE 0.02M CADMIUM CHLORIDE