7SAP

The CTI-homolog pacifastin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	19.774, 50.502, 25.327
Unit cell angles	90.00, 104.55, 90.00

Refinement procedure

Resolution	25.250 - 1.790
R-factor	0.1309
Rwork	0.128
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7sao
RMSD bond length	0.008
RMSD bond angle	1.631
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.250	1.850
High resolution limit [Å]	1.790	1.790
Rmerge	0.034	0.185
Rmeas	0.044	0.186
Number of reflections	3164	38
<I/σ(I)>	35.66	3.12
Completeness [%]	69.0
Redundancy	3.4
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Crystals grew after ~6 months from sparse matrix screen JCSG+ Suite C10 (0.1 M MES pH 6.5, 25 % (w/v) PEG 8000)