5JMZ

Carbonic Anhydrase IX-mimic IN Complex WITH U-NO2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-07-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	42.018, 41.410, 72.070
Unit cell angles	90.00, 103.72, 90.00

Refinement procedure

Resolution	19.915 - 1.900
R-factor	0.1632
Rwork	0.162
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10pre_2097: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.930
High resolution limit [Å]	1.900	5.130	1.900
Rmerge	0.058	0.051	0.198
Rmeas	0.069	0.062	0.236
Rpim	0.038	0.034	0.128
Total number of observations	61102
Number of reflections	18546
<I/σ(I)>	18.3
Completeness [%]	96.6	99.6	94.1
Redundancy	3.3	3.1	3.2
CC(1/2)		0.983	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6 M Na-Citrate, 50 mM Tris, pH 7.8