Data quality metrics extracted from 8e2z.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": "545bd59b75d241604c1930487da6e6f0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.742,
    "b": 81.388,
    "c": 110.985,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [99.00,1.07],
    "number_observations": 328562,
    "number_observations_unique": 196900,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "R(meas)",
        "value": 0.036
      },
      {
        "type": "R(pim)",
        "value": 0.025
      },
      {
        "type": "I/SigI",
        "value": 20.0
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 1.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.16,1.13],
      "number_observations_unique": 9940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.005
        },
        {
          "type": "R(meas)",
          "value": 0.005
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 1.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.18,1.16],
      "number_observations_unique": 9925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.005
        },
        {
          "type": "R(meas)",
          "value": 0.005
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 1.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.21,1.18],
      "number_observations_unique": 9910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.005
        },
        {
          "type": "R(meas)",
          "value": 0.005
        },
        {
          "type": "R(pim)",
          "value": 0.005
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 1.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.24,1.21],
      "number_observations_unique": 9954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 1.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.24],
      "number_observations_unique": 9946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [1.31,1.27],
      "number_observations_unique": 9938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.31],
      "number_observations_unique": 9954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [1.40,1.35],
      "number_observations_unique": 9950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [1.46,1.40],
      "number_observations_unique": 9996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.46],
      "number_observations_unique": 9959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.52],
      "number_observations_unique": 10021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.60],
      "number_observations_unique": 10003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.70],
      "number_observations_unique": 10016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.84],
      "number_observations_unique": 9773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.02],
      "number_observations_unique": 9657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 95.2
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.31],
      "number_observations_unique": 10005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 2.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [99.00,2.91],
      "number_observations_unique": 9121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 86.2
        },
        {
          "type": "Redundancy",
          "value": 1.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 99.000 99.000 1.180
High resolution limit [Å] 1.070 2.910 1.160
R(merge) 0.0250 0.0270 0.0050
R(meas) 0.0360 0.0380 0.0050
R(pim) 0.0250 0.0270 0.0050
CC(1/2) 0.992 0.981 0.949
Completeness [%] 98.3 86.2 100.0
Multiplicity 1.7 1.9 1.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
99.000-2.910 0.0270 0.0380 0.0270 0.981 86.2 1.9
2.910-2.310 0.0220 0.0310 0.0220 0.990 98.1 2.0
2.310-2.020 0.0200 0.0290 0.0200 0.990 95.2 1.9
2.020-1.840 0.0200 0.0290 0.0200 0.991 97.1 1.9
1.840-1.700 0.0210 0.0290 0.0210 0.987 99.6 2.0
1.700-1.600 0.0240 0.0340 0.0240 0.982 99.8 2.0
1.600-1.520 0.0260 0.0360 0.0260 0.984 99.9 2.0
1.520-1.460 0.0270 0.0380 0.0270 0.986 100.0 2.0
1.460-1.400 0.0320 0.0460 0.0320 0.987 100.0 2.0
1.400-1.350 0.0420 0.0590 0.0420 0.986 100.0 2.0
1.350-1.310 0.0560 0.0800 0.0560 0.980 100.0 2.0
1.310-1.270 0.0720 0.1020 0.0720 0.977 100.0 2.0
1.270-1.240 0.0920 0.1300 0.0920 0.965 100.0 2.0
1.240-1.210 0.1190 0.1680 0.1190 0.949 100.0 1.6
1.210-1.180 0.0050 0.0050 0.0050 0.949 100.0 1.0
1.180-1.160 0.0050 0.0050 0.0050 0.949 100.0 1.0
1.160-1.130 0.0050 0.0050 0.0050 0.949 100.0 1.0