7VO5

Pimaricin type I PKS thioesterase domain (holo 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	2017-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97774
Spacegroup name	P 64
Unit cell lengths	95.449, 95.449, 102.708
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.660 - 2.400
R-factor	0.203
Rwork	0.202
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vo4
RMSD bond length	0.019
RMSD bond angle	2.058
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]	82.660	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.097	0.059	1.238
Rmeas	0.102	0.063	1.309
Rpim	0.032	0.020	0.425
Number of reflections	20938	1085	1033
<I/σ(I)>	5.8
Completeness [%]	100.0	99.9	100
Redundancy	10.2	9.7	9.4
CC(1/2)		0.994	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES pH 7.5, 1.5M Sodium citrate tribasic dihydrate