Data quality metrics extracted from 4dad.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": "d7f1148934a41f0305f508dfccfc4e3f",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 65.589,
    "b": 65.589,
    "c": 65.642,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97947,0.91837,0.97894],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.953,2.50],
    "number_observations_unique": 5865,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 16.220
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 4.77
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 2700,
      "number_observations_unique": 559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.643
        },
        {
          "type": "I/SigI",
          "value": 2.56
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 4.83
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations": 2769,
      "number_observations_unique": 548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 2958,
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 2790,
      "number_observations_unique": 557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 2891,
      "number_observations_unique": 614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 2540,
      "number_observations_unique": 559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 2988,
      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 21.9
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 2826,
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.0
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [5.350,4.260],
      "number_observations": 2592,
      "number_observations_unique": 591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 32.4
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [42.953,5.350],
      "number_observations": 2851,
      "number_observations_unique": 658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 34.8
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 42.953 42.953 2.690
High resolution limit [Å] 2.500 5.350 2.590
R(merge) 0.0640 0.0320 0.4720
Completeness [%] 98.7 97.9 99.6
Multiplicity 4.8 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
42.953-5.350 0.0320 97.9 -
5.350-4.260 0.0360 98.0 -
4.260-3.730 0.0420 98.8 -
3.730-3.390 0.0580 99.5 -
3.390-3.150 0.0920 99.3 -
3.150-2.960 0.1520 99.0 -
2.960-2.810 0.2410 98.8 -
2.810-2.690 0.3790 99.2 -
2.690-2.590 0.4720 99.6 -
2.590-2.500 0.6430 97.4 4.8