Data quality metrics extracted from 5r42.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "9d6b0a91b6eb20b0d00a4030c6f5bef0",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 69.377,
    "b": 69.377,
    "c": 98.144,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.050],
    "number_observations": 6093585,
    "number_observations_unique": 110592,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 14.300
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 55.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.090,1.050],
      "number_observations_unique": 10027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.858
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.090],
      "number_observations_unique": 10978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 18.100
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.130],
      "number_observations_unique": 11079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 40.100
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.180],
      "number_observations_unique": 11061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 56.800
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.240],
      "number_observations_unique": 11109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 66.200
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.320],
      "number_observations_unique": 11125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 72.000
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.430],
      "number_observations_unique": 11167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 74.900
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.570],
      "number_observations_unique": 11214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 75.800
        }
      ]
    },
    {
      "resolution_limits": [2.260,1.800],
      "number_observations_unique": 11327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 75.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.260],
      "number_observations_unique": 11505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 58.300
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.130
High resolution limit [Å] 1.050 2.260 1.090
R(merge) 0.0850 0.0680 0.7060
Completeness [%] 98.8 97.5 99.6
Multiplicity 55.1 58.3 18.1


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-2.260 0.0680 97.5 58.3
2.260-1.800 0.0740 100.0 75.8
1.800-1.570 0.0990 100.0 75.8
1.570-1.430 0.1840 100.0 74.9
1.430-1.320 0.2870 100.0 72.0
1.320-1.240 0.4150 100.0 66.2
1.240-1.180 0.5160 100.0 56.8
1.180-1.130 0.5910 100.0 40.1
1.130-1.090 0.7060 99.6 18.1
1.090-1.050 0.8580 91.2 7.0