6C73

Tryptophan synthase Q114A mutant (internal aldimine state) in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) with cesium ion bound in the metal coordination site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-11-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.609, 58.980, 67.150
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	19.820 - 1.650
R-factor	0.1406
Rwork	0.138
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.013
RMSD bond angle	1.535
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.810	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.041	0.022	0.180
Rmeas	0.062	0.044	0.253
Rpim	0.032	0.023	0.135
Number of reflections	85206	2756	12323
<I/σ(I)>	15.1		3.9
Completeness [%]	99.9	98.2	99.6
Redundancy	3.5	3.6	3.4
CC(1/2)	0.998		0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	100 mM Bicine-CsOH, pH 7.8, 5-10% PEG8000, 1 mM DTT, 1 mM EDTA, 2 mM F9F