Data quality metrics extracted from 4txv.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": "04026786a685b4ae51bbda97e7587dc3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 74.83,
    "b": 81.64,
    "c": 109.37,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.000],
    "number_observations": 301989,
    "number_observations_unique": 45680,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 13.570
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.48
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 22255,
      "number_observations_unique": 6323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.817
        },
        {
          "type": "R(meas)",
          "value": 0.963
        },
        {
          "type": "I/SigI",
          "value": 1.620
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 21843,
      "number_observations_unique": 6226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "R(meas)",
          "value": 0.787
        },
        {
          "type": "I/SigI",
          "value": 1.950
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 20653,
      "number_observations_unique": 6058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.522
        },
        {
          "type": "R(meas)",
          "value": 0.619
        },
        {
          "type": "I/SigI",
          "value": 2.410
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations": 19850,
      "number_observations_unique": 5900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.490
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.230],
      "number_observations": 19372,
      "number_observations_unique": 5732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.830
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 20130,
      "number_observations_unique": 5554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 19232,
      "number_observations_unique": 5310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 5.410
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 18473,
      "number_observations_unique": 5150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 7.020
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations": 17510,
      "number_observations_unique": 4953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 15725,
      "number_observations_unique": 4698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 10.490
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations": 15591,
      "number_observations_unique": 4515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 14.260
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 15289,
      "number_observations_unique": 4285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 18.370
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 14480,
      "number_observations_unique": 4000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 24.990
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 13115,
      "number_observations_unique": 3697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.500
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations": 11363,
      "number_observations_unique": 3400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 33.100
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations": 10191,
      "number_observations_unique": 3079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 37.620
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 9621,
      "number_observations_unique": 2706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 42.800
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 8088,
      "number_observations_unique": 2305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 39.400
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations": 5772,
      "number_observations_unique": 1752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 43.990
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [50,8.940],
      "number_observations": 3436,
      "number_observations_unique": 966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 54.340
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    }
  ]

}
  

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) 0.0630 0.0190 0.6660
R(meas) 0.0740 0.0220 0.7870
Completeness [%] 98.8 98.3 98.6
Multiplicity 3.5 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
50.000-8.940 0.0190 0.0220 98.3
8.940-6.320 0.0210 0.0260 98.3
6.320-5.160 0.0250 0.0290 98.9
5.160-4.470 0.0230 0.0270 98.7
4.470-4.000 0.0260 0.0310 98.5
4.000-3.650 0.0310 0.0370 98.7
3.650-3.380 0.0370 0.0440 99.2
3.380-3.160 0.0460 0.0540 99.4
3.160-2.980 0.0630 0.0740 99.5
2.980-2.830 0.0810 0.0960 99.5
2.830-2.690 0.1080 0.1280 99.2
2.690-2.580 0.1420 0.1670 99.4
2.580-2.480 0.1780 0.2090 99.0
2.480-2.390 0.2320 0.2720 98.3
2.390-2.310 0.2740 0.3210 99.1
2.310-2.230 0.3200 0.3810 99.0
2.230-2.170 0.4120 0.4900 98.7
2.170-2.110 0.5220 0.6190 98.8
2.110-2.050 0.6660 0.7870 98.6
2.050-2.000 0.8170 0.9630 96.6