6NMX

Threonine synthase from Bacillus subtilis ATCC 6633 with PLP and APPA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-07
Detector	RAYONIX MX-225
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	49.532, 104.174, 125.573
Unit cell angles	90.00, 99.56, 90.00

Refinement procedure

Resolution	123.828 - 1.971
R-factor	0.1613
Rwork	0.159
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cgq
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER (2.7.12)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.828	1.978
High resolution limit [Å]	1.971	1.971
Rmerge	0.129	0.744
Rmeas	0.145	0.959
Rpim	0.067	0.437
Total number of observations	379109
Number of reflections	80962	903
<I/σ(I)>	10.7
Completeness [%]	91.3	95.7
Redundancy	4.7	4.7
CC(1/2)	0.996	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282.15	0.03 M MgCl2 hexahydrate, 0.03 M CaCl2 dihydrate, 18% v/v PEG 550 MME, 9% w/v PEG 20,000, 0.1 M MES/imidazole, pH 6.5