7SU8

DIHYDRONEOPTERIN ALDOLASE (DHNA) FROM YERSINIA PESTIS with alkylated Cys50 CO-CRYSTALLIZED with 7,8-dihydroneopterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-31
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	I 4
Unit cell lengths	72.604, 72.604, 105.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.870 - 2.650
R-factor	0.2109
Rwork	0.205
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojo
RMSD bond length	0.006
RMSD bond angle	0.942
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.043	0.026	0.206
Rmeas	0.050	0.031	0.252
Rpim	0.025	0.016	0.141
Total number of observations	25781
Number of reflections	7332	350	370
<I/σ(I)>	9.7
Completeness [%]	91.8	85.2	90.7
Redundancy	3.5	3.5	2.5
CC(1/2)		0.999	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 - 0.1M BisTris, 0.1-0.2 M CaCl2, 0 - 0.1M NaCl, 43 - 49% MPD