9FPU

Crystal structure of carbonic anhydrase II with N-butyl-4-chloro-3-sulfamoyl-benzamide

This is a non-PDB format compatible entry.

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	2018-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 1 21 1
Unit cell lengths	42.025, 41.066, 71.906
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	40.740 - 1.120
R-factor	0.14818
Rwork	0.145
R-free	0.17378
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.254
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.700	1.180
High resolution limit [Å]	1.120	1.120
Rmerge	0.046	0.309
Rmeas	0.057	0.372
Rpim	0.022	0.149
Total number of observations	577680	72660
Number of reflections	87594	12088
<I/σ(I)>	13.7	3.8
Completeness [%]	96.0
Redundancy	6.6	6
CC(1/2)	0.998	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M sodium bicine (pH 9) and 2M sodium malonate (pH 7)