Data quality metrics extracted from 8h1s.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": "1218a25bb6a67493c8824cea26f070e8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 113.027,
    "b": 160.485,
    "c": 218.075,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.200],
    "number_observations": 354588,
    "number_observations_unique": 65178,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.674
      },
      {
        "type": "R(meas)",
        "value": 0.742
      },
      {
        "type": "R(pim)",
        "value": 0.380
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 96.500
      },
      {
        "type": "Redundancy",
        "value": 5.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.310,3.200],
      "number_observations_unique": 6217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.809
        },
        {
          "type": "R(meas)",
          "value": 6.401
        },
        {
          "type": "R(pim)",
          "value": 4.724
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.018
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.310],
      "number_observations_unique": 6273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.359
        },
        {
          "type": "R(meas)",
          "value": 4.803
        },
        {
          "type": "R(pim)",
          "value": 2.643
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.049
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.450],
      "number_observations_unique": 6306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.562
        },
        {
          "type": "R(meas)",
          "value": 2.823
        },
        {
          "type": "R(pim)",
          "value": 1.981
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.191
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.600],
      "number_observations_unique": 6362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.850
        },
        {
          "type": "R(meas)",
          "value": 2.038
        },
        {
          "type": "R(pim)",
          "value": 1.165
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.370
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.790],
      "number_observations_unique": 6454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.745
        },
        {
          "type": "R(meas)",
          "value": 0.820
        },
        {
          "type": "R(pim)",
          "value": 0.840
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.633
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.030],
      "number_observations_unique": 6548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "R(pim)",
          "value": 0.337
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.340],
      "number_observations_unique": 6641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [5.470,4.780],
      "number_observations_unique": 6703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [6.890,5.470],
      "number_observations_unique": 6744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.890],
      "number_observations_unique": 6930,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.450
High resolution limit [Å] 3.200 6.890 3.310
R(merge) 0.6740 - 4.3590
R(meas) 0.7420 - 4.8030
R(pim) 0.3800 0.0340 2.6430
CC(1/2) - 0.997 0.049
Completeness [%] 96.5 97.3 93.9
Multiplicity 5.4 5.2 5.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.890 - - 0.0340 0.997 97.3 5.2
6.890-5.470 0.0720 0.0800 0.1020 0.982 98.9 5.8
5.470-4.780 0.2280 0.2510 0.1280 0.973 99.0 5.7
4.780-4.340 0.2850 0.3130 0.1630 0.966 98.6 5.5
4.340-4.030 0.3600 0.3960 0.3370 0.858 97.5 5.4
4.030-3.790 0.7450 0.8200 0.8400 0.633 96.4 5.3
3.790-3.600 1.8500 2.0380 1.1650 0.370 95.0 5.3
3.600-3.450 2.5620 2.8230 1.9810 0.191 94.5 5.4
3.450-3.310 4.3590 4.8030 2.6430 0.049 93.9 5.4
3.310-3.200 5.8090 6.4010 4.7240 0.018 93.8 5.4