Data quality metrics extracted from 6n1s.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": "ea87549cb13c0ea470d6cb64f34e60bc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 53.689,
    "b": 145.522,
    "c": 175.922,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations_unique": 25031,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "R(meas)",
        "value": 0.165
      },
      {
        "type": "R(pim)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 87.800
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 2508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.765
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations_unique": 2532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "number_observations_unique": 2549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "number_observations_unique": 2508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "number_observations_unique": 2507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "number_observations_unique": 2530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.130],
      "number_observations_unique": 2478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 84.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.460],
      "number_observations_unique": 2444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 79.400
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.230
High resolution limit [Å] 3.000 6.460 3.110
R(merge) 0.1470 0.0860 0.3440
R(meas) 0.1650 0.0970 0.3870
R(pim) 0.0720 0.0430 0.1720
CC(1/2) - 0.983 0.873
Completeness [%] 87.8 79.4 90.2
Multiplicity 4.9 5.1 4.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.460 0.0860 0.0970 0.0430 0.983 79.4 5.1
6.460-5.130 0.0990 0.1100 0.0470 0.987 84.9 4.9
5.130-4.480 0.1020 0.1140 0.0490 0.984 87.0 4.8
4.480-4.070 0.1180 0.1320 0.0570 0.977 88.2 4.9
4.070-3.780 0.1510 0.1690 0.0730 0.966 88.7 4.9
3.780-3.560 0.1680 0.1880 0.0820 0.959 89.5 4.8
3.560-3.380 0.2110 0.2370 0.1040 0.939 89.9 4.8
3.380-3.230 0.2770 0.3110 0.1370 0.914 90.2 4.8
3.230-3.110 0.3440 0.3870 0.1720 0.873 90.2 4.8
3.110-3.000 0.4520 0.5100 0.2280 0.765 90.7 4.8