5FL4

Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	MARRESEARCH
Spacegroup name	H 3
Unit cell lengths	152.290, 152.290, 172.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.560 - 1.820
R-factor	0.19215
Rwork	0.190
R-free	0.22431
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iai
RMSD bond length	0.010
RMSD bond angle	1.725
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.550	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.060	0.490
Number of reflections	133470
<I/σ(I)>	9.9	2
Completeness [%]	100.0	100
Redundancy	2.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	294	1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K