7JMQ

The external aldimine form of the mutant beta-S377A Salmonella thypi tryptophan synthase in open conformation showing dual side chain conformations for the residue beta-Q114, sodium ion at the metal coordination site, and F9 inhibitor at the alpha-site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring

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	2019-12-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.380, 58.244, 67.154
Unit cell angles	90.00, 94.33, 90.00

Refinement procedure

Resolution	38.860 - 1.600
R-factor	0.1593
Rwork	0.158
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c73
RMSD bond length	0.007
RMSD bond angle	1.523
Data reduction software	xia2
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.431	38.858	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge	0.043	0.031	0.132
Rmeas	0.065	0.051	0.179
Rpim	0.036	0.029	0.101
Total number of observations		9150	31090
Number of reflections	85831	3016	10609
<I/σ(I)>	12.8	19.3	6.1
Completeness [%]	93.2	99.1	79.4
Redundancy	3.1	3	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 8% PEG 8,000, 6 mM Spermine, pH 7.6