7VO4

Pimaricin type I PKS thioesterase domain (apo Pim TE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 1 21 1
Unit cell lengths	51.946, 58.867, 85.043
Unit cell angles	90.00, 101.07, 90.00

Refinement procedure

Resolution	83.460 - 2.100
R-factor	0.2064
Rwork	0.204
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h7x
RMSD bond length	0.018
RMSD bond angle	1.870
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.460	9.900	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.067	0.032	0.460
Rmeas	0.080	0.039	0.557
Rpim	0.043	0.021	0.309
Number of reflections	29474	1531	1426
<I/σ(I)>	6.8		0.771
Completeness [%]	99.2	98.8	95.8
Redundancy	3.3	3.3	2.9
CC(1/2)		0.997	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.1M HEPES pH 7.5, 18%-25% w/v Polyethylene glycol 6000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol