7PUU

Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97620
Spacegroup name	P 1 21 1
Unit cell lengths	77.321, 74.127, 91.588
Unit cell angles	90.00, 108.79, 90.00

Refinement procedure

Resolution	73.200 - 1.510
R-factor	0.1689
Rwork	0.166
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht2
RMSD bond length	0.012
RMSD bond angle	1.888
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.704	86.704	1.590
High resolution limit [Å]	1.506	4.760	1.510
Rmerge		0.029	0.168
Rmeas	0.046	0.036	0.203
Rpim	0.017	0.014	0.079
Total number of observations	1005480	34324	103135
Number of reflections	145217	5019	16417
<I/σ(I)>	25.2	47.3	8.2
Completeness [%]	94.0	99.5	73.2
Redundancy	6.9	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M ammonium citrate (pH 7.0), 0.2 M ammonium sulfate and 30% PEG4000.