Data quality metrics extracted from 8jll.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": "36480a382fe54eef5a4d3908569ee9ef",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 76.210,
    "b": 80.964,
    "c": 179.884,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.69],
    "number_observations_unique": 30706,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.200
      },
      {
        "type": "R(meas)",
        "value": 0.226
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 2.5
      },
      {
        "type": "Completeness",
        "value": 97.4
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.936
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.80,2.70],
      "number_observations_unique": 2835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.509
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 91.8
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.566
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.80],
      "number_observations_unique": 2913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "R(meas)",
          "value": 0.505
        },
        {
          "type": "R(pim)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 94.5
        },
        {
          "type": "Redundancy",
          "value": 5.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.571
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.91],
      "number_observations_unique": 3046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "R(meas)",
          "value": 0.457
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 6.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.786
        }
      ]
    },
    {
      "resolution_limits": [3.20,3.04],
      "number_observations_unique": 3092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "R(meas)",
          "value": 0.395
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.20],
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.40],
      "number_observations_unique": 3053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 7.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.66],
      "number_observations_unique": 3124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 8.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [4.62,4.03],
      "number_observations_unique": 3094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 8.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [5.81,4.62],
      "number_observations_unique": 3196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 9.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [6.31,5.81],
      "number_observations_unique": 3292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 8.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 6.310 2.910
High resolution limit [Å] 2.690 5.810 2.800
R(merge) 0.2000 0.1310 0.4600
R(meas) 0.2260 0.1390 0.5050
R(pim) 0.0760 0.0440 0.2000
CC(1/2) 0.936 0.991 0.571
Completeness [%] 97.4 97.7 94.5
Multiplicity 7.1 8.7 5.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
6.310-5.810 0.1310 0.1390 0.0440 0.991 97.7 8.7
5.810-4.620 0.1650 0.1750 0.0550 0.984 99.6 9.1
4.620-4.030 0.1710 0.1810 0.0580 0.984 98.2 8.6
4.030-3.660 0.2220 0.2350 0.0750 0.970 99.0 8.4
3.660-3.400 0.2630 0.2800 0.0940 0.959 97.6 7.6
3.400-3.200 0.3310 0.3560 0.1250 0.890 98.5 6.9
3.200-3.040 0.3690 0.3950 0.1370 0.876 98.8 6.8
3.040-2.910 0.4230 0.4570 0.1660 0.786 98.3 6.1
2.910-2.800 0.4600 0.5050 0.2000 0.571 94.5 5.0
2.800-2.700 0.4500 0.5090 0.2280 0.566 91.8 3.5