Data quality metrics extracted from 4lu4.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": "de03d681b6ba6479c19613386b9d2bbc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.56,
    "b": 43.63,
    "c": 88.76,
    "alpha": 90.00,
    "beta": 91.53,
    "gamma": 90.00
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.000],
    "number_observations_unique": 30109,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 8.180
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 3.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 3.570
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 4.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 6.050
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 7.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 8.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 8.820
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 9.880
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 11.060
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 12.170
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 13.620
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 14.580
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 15.220
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 14.510
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 13.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.120
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [50.0,8.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 13.420
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.110
High resolution limit [Å] 2.000 8.940 2.050
R(merge) 0.1140 0.0710 0.3610
Completeness [%] 99.7 96.3 99.9
Multiplicity 3.7 - -


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

Resolution [Å] R(merge) Completeness [%]
50.000-8.940 0.0710 96.3
8.940-6.320 0.0660 99.2
6.320-5.160 0.0700 99.6
5.160-4.470 0.0630 99.8
4.470-4.000 0.0650 99.4
4.000-3.650 0.0720 99.5
3.650-3.380 0.0750 99.5
3.380-3.160 0.0860 99.9
3.160-2.980 0.0950 99.8
2.980-2.830 0.1080 99.6
2.830-2.700 0.1190 99.8
2.700-2.580 0.1340 99.8
2.580-2.480 0.1620 99.9
2.480-2.390 0.1830 99.9
2.390-2.310 0.1980 99.9
2.310-2.240 0.2190 99.8
2.240-2.170 0.2550 99.9
2.170-2.110 0.2950 100.0
2.110-2.050 0.3610 99.9
2.050-2.000 0.3860 99.9