7SU6

DIHYDRONEOPTERIN ALDOLASE (DHNA) Lys98Ala FROM YERSINIA PESTIS 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	2020-01-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	71.426, 79.248, 96.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.230 - 2.150
R-factor	0.2442
Rwork	0.241
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojo
RMSD bond length	0.009
RMSD bond angle	0.541
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	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.093	0.037	0.669
Rmeas	0.105	0.042	0.839
Rpim	0.047	0.020	0.497
Total number of observations	134900
Number of reflections	30248	1673	1473
<I/σ(I)>	7.6
Completeness [%]	99.5	99.6	99.1
Redundancy	4.5	4.4	2.3
CC(1/2)		0.998	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.05 - 0.1M BisTris, 0.1-0.2 M CaCl2, 0 - 0.1M NaCl, 43 - 49% MPD