9PJ4

Crystal structure of u-1,2 Peroxo Intermediate from pABA synthase Nitrosomonas urea CADD (NuCADD)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000, 1.730
Spacegroup name	C 1 2 1
Unit cell lengths	107.523, 37.217, 81.079
Unit cell angles	90.00, 120.37, 90.00

Refinement procedure

Resolution	34.980 - 2.070
R-factor	0.1946
Rwork	0.190
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.804
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	2.070	2.070
Rmerge	0.035	0.221
Rmeas	0.041	0.262
Rpim	0.022	0.139
Number of reflections	30838	823
<I/σ(I)>	30.1	3.6
Completeness [%]	94.6	94.5
Redundancy	3.4	3.3
CC(1/2)	0.992	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M HEPES pH 7.5, 0.2 M NaCl, 25% P3350